Molecule Details

AAR-UNI-c25c2f1e-86 View Submission
Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1
Molecular Properties
SMILES:
Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1
MW: 343.08
Fraction sp3: 0.18
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 68.01
cLogP: 3.68
Covalent Warhead: ✔️
Covalent Fragment: ✗

aniline

aniline

analine

Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.625

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.419

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.390

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.381

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.340

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O=C(Cc1cncc2ccccc12)NCc1cccc(Cl)c1

DAR-DIA-6a49afbe-1
0.305

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.283

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O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.279

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.276

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N#CCSc1nc2ccc(N)cc2s1

MAR-TRE-6c5ef77a-39
0.276

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.276

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COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1

MAT-POS-c79fcd02-1
0.270

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-4b834d9a-66
0.270

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.269

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O=C(Cc1cccc(F)c1)Nc1cncc2ccccc12

RAL-THA-2d450e86-10
0.268

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O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.265

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.265

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.265

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.263

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.263

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.263

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.263

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O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.263

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.259

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.257

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccccc12

ADA-UCB-6c2cb422-1
0.255

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.253

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.253

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.253

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O=C(Cc1cccc(Br)c1)Nc1cncc2ccccc12

PET-UNK-c9c1e0d8-1
0.253

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.252

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-b77b7921-10
0.248

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O=C(Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21)NCc1cccc(Cl)c1

MAR-TRE-b77b7921-8
0.248

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.248

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.248

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

TRY-UNI-1fd04853-5
0.248

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O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12

VLA-UNK-4cf5aa07-2
0.247

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.245

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

RAL-THA-2d450e86-31
0.245

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

MAK-UNK-942dcb71-3
0.245

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

MAK-UNK-942dcb71-4
0.245

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.243

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.243

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C#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

PET-UNK-c9c1e0d8-2
0.243

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O=C(Cc1cncc2ccccc12)NCc1ccc(Cl)c(Cl)c1

DAR-DIA-6a49afbe-9
0.242

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.241

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.240

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.240

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Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-13
0.240

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.240

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COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

MAT-POS-f7918075-6
0.238

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O=C(Cc1cccc(Cl)c1)Nc1cnnc2ccccc12

EDJ-MED-50fe53e8-2
0.238

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.236

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

RUB-POS-1325a9ea-18
0.235

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.235

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O=C(CCc1cccc(Cl)c1)Nc1cncc2ccccc12

ALP-POS-f13221e1-3
0.235

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.235

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N#Cc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)CCC(=O)N2

MAR-TRE-fd17a9b8-51
0.235

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Cc1cc2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc3n2n1

MAR-TRE-4b834d9a-22
0.235

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

MAK-UNK-752736de-2
0.235

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.234

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

DAR-DIA-0cde14eb-47
0.234

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O=C(Cc1cccc(C(F)F)c1O)Nc1cncc2ccccc12

MAK-UNK-c749d764-11
0.233

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

JOH-UNI-6fede743-2
0.233

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.233

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

JIN-POS-6dc588a4-11
0.233

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NC(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-4fbd4db9-3
0.233

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

MAR-TRE-b77b7921-99
0.232

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

MAR-TRE-4b834d9a-75
0.231

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O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.230

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Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1

DRV-DNY-ae159ed1-14
0.230

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

MAR-TRE-9d18ae8c-53
0.230

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

MAR-TRE-4b834d9a-2
0.229

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-d0525fbf-22
0.229

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O=C(Cc1cccc(Cl)c1)Nc1ncnc2ccccc12

JIN-POS-6dc588a4-7
0.228

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NC(=O)c1ccc(OCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-12
0.228

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O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccc1

MAR-TRE-3e4e6814-84
0.227

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NC(=O)CCN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12

NAU-LAT-4ce8bf23-2
0.227

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

MAR-TRE-4b834d9a-25
0.227

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O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1

AAR-POS-8a4e0f60-10
0.227

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.226

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O=C(CSc1nc2ccccc2n1CCc1ccccc1)NC1CC1

AAR-UNI-c25c2f1e-68
0.226

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

MAR-TRE-4b834d9a-12
0.226

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

MAT-POS-3cc264b0-1
0.225

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

JOH-UNI-6fede743-4
0.225

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Nc1nn(C(=O)Cc2cccc(Cl)c2)c2cccnc12

ALP-POS-6495d03e-7
0.225

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O=C(Cc1cncc2ccccc12)Nc1cccc(Cl)c1

PET-UNK-8922bd3c-1
0.225

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O=C(Cc1cccc(Cl)c1)Nc1nncc2ccccc12

EDJ-MED-50fe53e8-1
0.225

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O=C(Cc1cc(F)ccc1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-26
0.225

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

DAR-DIA-0cde14eb-46
0.224

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

DAR-DIA-0cde14eb-48
0.224

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.224

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.224

View
O=C(COCC(=O)N1CCCC1)NC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

EDJ-MED-cf4b0d25-1
0.224

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.224

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

EDJ-MED-c8e7a002-9
0.223

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O=C(Cc1cccc(Cl)c1F)Nc1cncc2ccccc12

RAL-THA-2d450e86-19
0.223

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O=C(Cc1cccc(Cl)c1)Nc1c(O)cnc2ccccc12

JIN-POS-6dc588a4-21
0.223

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.223

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Discussion:

Contributor: Aaron Frank, University of Michigan - Thu, 19 Aug 2021 16:50:34 +0000