Molecule Details

MAK-UNK-942dcb71-3 View Submission
O=C(CC1C=NS(=O)(=O)C1)NCc1cccc(F)c1
Molecular Properties
SMILES:
O=C(CC1C=NS(=O)(=O)C1)NCc1cccc(F)c1
MW: 284.06
Fraction sp3: 0.33
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 75.6
cLogP: 0.86
Covalent Warhead: ✗
Covalent Fragment: ✔️

Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8

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O=C(CC1C=CS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-752736de-2
0.627

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O=C(CC1CS(=O)(=O)C=N1)NCc1cccc(F)c1

MAK-UNK-942dcb71-4
0.571

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O=C(CC1C=NS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-942dcb71-7
0.507

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O=C(CC1C=NS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-942dcb71-9
0.386

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O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-72
0.383

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CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.381

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-f6f5f473-45
0.375

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Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-2
0.356

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.354

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CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21

MAR-TRE-4b834d9a-25
0.352

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O=C(Cn1c(=O)n(-c2ccc(F)cc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-4b834d9a-69
0.347

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1cccc(F)c1

MAR-TRE-04c86cea-60
0.347

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1

MAR-TRE-f6f5f473-22
0.337

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COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-8
0.327

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Cc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12

MAR-TRE-4b834d9a-21
0.327

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O=C(CCl)N1CCN(c2c(F)cc(N(CC3CC3)C(=O)NCc3cccc(F)c3)cc2F)CC1

NIM-UNI-310206f0-54
0.323

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.321

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O=C(NCc1cccc(F)c1)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-21
0.320

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Fc1cccc(CNCc2ccco2)c1

AAR-POS-0daf6b7e-36
0.315

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12

MAR-TRE-4b834d9a-20
0.314

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-17
0.307

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O=C(Cn1cccn1)N1CCO[C@@H](CNCc2cccc(F)c2)C1

SAD-SAT-f25ee457-1
0.306

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.301

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Cn1cc(CCNC(=O)Cc2cccc(F)c2)c2cccnc21

MAR-TRE-3159af1a-53
0.297

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O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.293

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CC(=O)Nc1cccc(CNC(=O)C(=O)Nc2cccc(F)c2)c1

WIL-UNI-1faa9b10-23
0.289

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O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)NCc1ccc(F)cc1

FAR-UNI-736b943a-1
0.289

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.287

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NCc3cccc(F)c3)c3cccc4[nH]ccc34)cc2F)CC1

NIM-UNI-310206f0-66
0.286

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.284

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O=C(Cc1cc(F)cc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-16
0.282

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O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.278

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O=C(Cc1cccc(F)c1)NCCn1c(C2CCC(=O)N2)nnc1N1CCSCC1

KUS-THE-322b9b63-11
0.278

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O=S(=O)(NCCc1ccccc1)c1ccc(CNCc2cccc(F)c2)o1

SUG-SAT-4be79373-3
0.277

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Cc1ccncc1NC(=O)CCc1cccc(F)c1

BEN-DND-93268d01-6
0.276

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.272

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.272

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O=C(CCl)N1CCN(Cc2cccc(F)c2)C(=O)C1

BEN-DND-76ad4ac9-3
0.271

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O=C(Cc1cncc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-35
0.267

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O=C(Cc1cc(F)cc(Cl)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-14
0.264

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.263

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C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2F)C[C@@H](C)O1

MAR-TRE-6a44bbf2-62
0.261

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O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.261

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Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.260

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.258

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Cc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-f6f5f473-72
0.257

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O=C(Cn1c(=O)n(C2CCCCC2)c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-f6f5f473-96
0.257

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCC1

ALP-POS-e980f4ea-13
0.255

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCCCCC1

ALP-POS-e980f4ea-22
0.255

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-b0bc6a46-21
0.254

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)[C@H]1C[C@H](c2cc(F)cc(F)c2)C1

ALP-POS-02c6a514-36
0.254

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O=C(Cc1cccc(Cl)c1)Nc1[nH]nc2cc(F)ccc12

EDJ-MED-c8e7a002-10
0.253

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O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Cl)c1

TRY-UNI-1fd04853-5
0.253

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O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.253

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CC(C)CC(=O)NCc1cccc(C(=O)Nc2cccc(C#N)c2)c1

AAR-UNI-c25c2f1e-74
0.253

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O=C(Cc1ccc(Cl)c(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-9
0.250

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.250

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O=C(Nc1cncc2ccccc12)C(CCc1cccc(F)c1)c1cccc(Cl)c1

MIC-UNK-c66144cb-1
0.250

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O=C(Cc1cccc(C2(I)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-49
0.250

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O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.250

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O=C(Cc1cccc(C(F)(F)F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-31
0.250

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Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-74c6519b-70
0.248

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NC(=O)CCCC(Cl)C(=O)N1CC2CC1CN2Cc1cccc(F)c1

MAK-UNK-10799360-28
0.247

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.247

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.247

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O=C(CC1CS(=O)(=O)C=N1)NCc1ccccc1Cl

MAK-UNK-942dcb71-8
0.247

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Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.247

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.247

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCOC1

ALP-POS-e980f4ea-66
0.246

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COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.245

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.245

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O=C(CCl)Nc1nc2c(C(=O)NCCc3cccc(F)c3)cccc2s1

WAL-WAB-df110a02-1
0.245

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N#Cc1cccc(CNC(=O)Cc2c[nH]c3ncccc23)c1

TRY-UNI-1fd04853-6
0.245

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.244

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.244

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O=C(Cc1cccc(Cl)c1)Nc1cnc(F)c2ccccc12

RUB-POS-1325a9ea-17
0.244

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.244

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O=S1(=O)CC(Nc2cccc(Cl)c2)C=N1

MAK-UNK-942dcb71-5
0.244

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.242

View
O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccc(F)cc12

JOH-UNI-6fede743-5
0.242

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.242

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2c(F)cccc12

JIN-POS-6dc588a4-13
0.242

View
O=C(Cc1ccc(F)cc1)Nc1cncc2ccccc12

RAL-THA-2d450e86-7
0.241

View
O=C(Nc1cncc2ccccc12)N(CCc1cccc(F)c1)c1cc(F)cc2c1CCOC2

ROB-UNI-30edb307-1
0.241

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CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.241

View
COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.240

View
C[C@H](NC(=O)C(F)F)c1cccc(F)c1

JON-UIO-066ce08b-14
0.240

View
CS(=O)(=O)Nc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cc1F

PET-UNK-c6bcc80b-7
0.240

View
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.240

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CN1CCCC(N(C(=O)c2cnc[nH]2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)C1

ALP-POS-e980f4ea-45
0.239

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1Cc2ccccc21

ALP-POS-e980f4ea-29
0.239

View
CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.239

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12

EDJ-MED-c8e7a002-9
0.239

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CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.239

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O=C(Cc1cccc(Cl)c1)Nc1c(F)ncc2ccccc12

RUB-POS-1325a9ea-18
0.239

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NC(=O)CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1

VIT-UNK-2a0afa28-3
0.239

View
COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-d0525fbf-68
0.239

View
CN(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

KHR-WEI-75c61062-2
0.238

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)C1CCC2(CCO2)CC1

ALP-POS-e980f4ea-56
0.237

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Discussion:

Contributor: Maksym Voznyy - Sun, 24 May 2020 13:40:27 +0000