Molecule Details

MAK-UNK-27459e11-6 View Submission
CS(=O)(=O)NCC(CC(=N)N)c1ccccc1
Molecular Properties
SMILES:
CS(=O)(=O)NCC(CC(=N)N)c1ccccc1
MW: 255.343
Fraction sp3: 0.36
HBA: 3
HBD: 3
Rotatable Bonds: 6
TPSA: 96.04
cLogP: 0.64547
Covalent Warhead: ✗
Covalent Fragment: ✗

imine

imine

acyclic C=N-H

Imine 3

Long aliphatic chain

Hetero_hetero

CCC(=N)N

AAR-POS-d2a4d1df-17

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CS(=O)(=O)NCC(C(=N)N)c1ccccc1

MAK-UNK-27459e11-13
0.519

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.500

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

PET-SGC-d5b502b1-1
0.478

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Cc1ccncc1NC(=O)CC(CNS(C)(=O)=O)c1ccccc1

WIL-WAB-6ef46ddb-1
0.478

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CS(=O)(=O)NC(CC(=N)N)Cc1ccccc1

MAK-UNK-27459e11-5
0.390

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.373

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CS(=O)(=O)NCC(c1ccccc1)N1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-2
0.348

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CS(=O)(=O)NC(Cc1ccccc1)C(=N)N

MAK-UNK-27459e11-12
0.339

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CS(=O)(=O)NCCc1ccccc1CC(=N)N

MAK-UNK-27459e11-7
0.333

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

DRE-WAB-ae4a693c-1
0.333

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-b0f8bd49-1
0.333

View
CS(=O)(=O)NCC(C(=O)Nc1cccnc1)c1ccccc1

PET-SGC-d0156db4-1
0.333

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CS(=O)(=O)NC[C@H](C(=O)Nc1cccnc1)c1ccccc1

BEN-DND-362d364a-12
0.333

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CS(=O)(=O)NCC(CCC(CCNC(=O)NC1CCCCC1)c1ccncc1)c1ccccc1

PET-SGC-a9e9d4f4-1
0.330

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CC(C(=N)N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-2
0.323

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccccc1

DAN-RED-da448e80-2
0.321

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccccc1

DAN-RED-da448e80-1
0.320

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Cc1ccncc1NC(=O)C(CNS(C)(=O)=O)c1ccccc1

DRE-WAB-eb790b7a-1
0.320

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-5b7f1100-1
0.320

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Cc1ccncc1NC(=O)[C@@H](CNS(C)(=O)=O)c1ccccc1

PED-UNI-8d53fd73-1
0.320

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CS(=O)(=O)NCC(c1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-3
0.316

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CS(=O)(=O)NCCc1cccc(C(=N)N)c1

MAK-UNK-27459e11-15
0.312

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccccc1

DAN-RED-da448e80-3
0.310

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1
0.309

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CS(=O)(=O)NCCc1cccc(CC(=N)N)c1

MAK-UNK-27459e11-10
0.308

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CS(=O)(=O)NCCc1ccccc1C(=N)N

MAK-UNK-27459e11-8
0.302

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CS(=O)(=O)NCCc1ccc(CC(=N)N)cc1

MAK-UNK-27459e11-9
0.300

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CS(=O)(=O)NCC(c1ccccc1)C1CCC(c2cccnc2)CC1

MAK-UNK-f0bfc2e0-2
0.299

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.297

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CC(=O)NC(CNS(C)(=O)=O)c1cccc(Cl)c1

WIL-LEE-1f71e281-7
0.294

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NC(=O)C[S@@+]([O-])C(c1ccccc1)c1ccccc1

LON-WEI-1908424e-16
0.293

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N=C(N)CS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-3
0.290

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CS(=O)(=O)NCC1CCC(C(N)=O)C1c1ccccc1

SCO-VAN-260d9628-2
0.290

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CS(=O)(=O)NCC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr)c1ccccc1

MAK-UNK-c44f4be0-11
0.287

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N=C(N)CCS(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-1
0.286

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CS(=O)(=O)NCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-2
0.286

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N=C(N)S(=O)(=O)NCCc1ccccc1

MAK-UNK-27459e11-4
0.283

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CS(=O)(=O)NCCc1ccc(C(=N)N)cc1

MAK-UNK-27459e11-16
0.283

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.282

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CS(=O)(=O)NCCOC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-1
0.282

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CS(=O)(=O)NCC(NC(=O)CCl)c1cccc(Cl)c1

JOK-SYG-a0b0bf84-1
0.282

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CS(=O)(=O)NCN(C(=O)Nc1ccccc1)c1ccccc1

DRE-WAB-9b73098a-1
0.279

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CS(=O)(=O)NC[C@@H](C(=O)N1CCOc2ccncc21)c1ccccc1

DAN-RED-da448e80-4
0.276

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CS(=O)(=O)NCC(c1ccccc1)c1nnc(CN2CCC=C(F)C2)s1

MAK-UNK-8145c7a0-9
0.273

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CC[C@@H](CNC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1

AAR-UNI-c25c2f1e-75
0.269

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CS(=O)(=O)NCCc1ccccc1O

ANT-DIA-b7f58f21-3
0.267

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C[C@@H](C[C@@H](C)Nc1ccccc1)c1ccccc1

LEI-UNA-45e2e23e-1
0.262

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.254

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Cc1cccc(C(CNS(C)(=O)=O)N2CCN(C(=O)CCl)CC2)c1

SEL-UNI-cd366922-9
0.253

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CS(=O)(=O)NCCc1ccc2nc(N)sc2c1

ANT-DIA-b7f58f21-6
0.250

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N=C(N)CC(/C=C/N(C(=O)NC1C=NCCC1)C1CCCCC1)c1ccccc1

AND-WAB-a9ec64bd-1
0.250

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CS(=O)(=O)NCN(C(=O)Nc1cccnc1)c1ccccc1

ASH-UNK-40b46b30-3
0.247

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.247

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Cc1ccncc1NC(C)C(CNS(C)(O)O)c1ccccc1

MAR-UNA-df66f71a-1
0.241

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.239

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.239

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.239

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.239

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CS(=O)(=O)NCC(C(=O)Nc1cccnc1)C1CCCCC1

ASH-UNK-40b46b30-13
0.237

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NC[C@@H](CCc1cncc(CO)c1)c1ccccc1

CHA-KIN-6a7389f6-1
0.236

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CC(CNC(=O)CC(O)(c1nccn1C)C(F)(F)F)c1ccccc1

TAT-ENA-80bfd3e5-40
0.235

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.235

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.233

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CC(c1ccccc1)C(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-35
0.233

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O=S(=O)(NCCc1ccccc1)C(NCc1ccco1)c1cccc(F)c1

SUG-SAT-4be79373-4
0.233

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Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.233

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.232

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(F)cc1

DAN-RED-da448e80-5
0.232

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Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1ccc(Cl)cc1

DAN-RED-da448e80-9
0.232

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CS(O)(O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-bfd3647f-1
0.231

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1cccs1

DAN-RED-da448e80-18
0.230

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.230

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CS(=O)(=O)Nc1cccc(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-7
0.229

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-50
0.229

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.227

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.227

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)Nc2cnccc2C)cc1

DAN-RED-da448e80-13
0.226

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.226

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.225

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.225

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)cc1

DAN-RED-da448e80-6
0.225

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CS(=O)(=O)NC[C@@H](C(=O)N1CCc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-10
0.225

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CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)CC1

MAR-TRE-fd17a9b8-56
0.225

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Cc1ccccc1C(C(=O)NCC(O)Cn1ccnn1)c1ccccc1

BAR-COM-4e090d3a-12
0.224

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1cccs1

DAN-RED-da448e80-19
0.222

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.222

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.222

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CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.222

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.221

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.221

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Cc1cccc(NC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CNS(N)(=O)=O)c2ccccc2)n1

CHA-KIN-bfe9b535-2
0.220

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COc1ccc([C@@H](CNS(C)(=O)=O)C(=O)N2CCc3ccncc32)cc1

DAN-RED-da448e80-14
0.220

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CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1

PET-SGC-85e821e4-1
0.219

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Cc1ccncc1NC(=O)C(F)c1ccccc1

ABI-SAT-4d06482b-1
0.219

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.219

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OCC(c1ccccc1)n1ccn(C(CO)c2ccccc2)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-33
0.219

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.218

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O=C(Nc1cc(F)ccc1F)C(=O)NC(CO)c1ccccc1

WIL-UNI-1faa9b10-4
0.218

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(Cl)cc1

DAN-RED-da448e80-11
0.217

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CS(=O)(=O)NC[C@@H](C(=O)N1CCCc2ccncc21)c1ccc(F)cc1

DAN-RED-da448e80-7
0.217

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Discussion:

Contributor: Maksym Voznyy - Fri, 27 Mar 2020 03:07:41 +0000