Molecule Details

WAR-XCH-b72a1bbc-32 View Submission
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1
Molecular Properties
SMILES:
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccs4)C3)CC2)cc1
MW: 419.616
Fraction sp3: 0.52
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 66.64
cLogP: 3.4915
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View
CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

View

NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Br)s4)C3)CC2)cc1

WAR-XCH-b72a1bbc-30
0.688

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccc(Cl)s4)C3)CC2)cc1

WAR-XCH-b72a1bbc-31
0.679

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-28
0.641

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4ccsc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-29
0.637

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(F)c4)C3)CC2)cc1

WAR-XCH-b72a1bbc-26
0.610

View
Cc1ccc(C2CCCN(CC3CCN(c4ccc(S(N)(=O)=O)cc4)CC3)C2)cc1

WAR-XCH-b72a1bbc-24
0.605

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc(Cl)c4)C3)CC2)cc1

WAR-XCH-b72a1bbc-25
0.595

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCC(c4cccc5ccccc45)C3)CC2)cc1

WAR-XCH-b72a1bbc-27
0.568

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.556

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.548

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-21
0.513

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Cl)s4)CC3)CC2)cc1

WAR-XCH-b6889685-14
0.488

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccccc4)CC3)CC2)cc1

WAR-XCH-b6889685-10
0.488

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccc(Br)s4)CC3)CC2)cc1

WAR-XCH-b6889685-13
0.482

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4ccsc4)CC3)CC2)cc1

WAR-XCH-b6889685-12
0.482

View
Cc1ccccc1C1CCN(CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)CC1

WAR-XCH-b6889685-11
0.465

View
NS(=O)(=O)c1ccc(N2CCC(COc3cccs3)CC2)cc1

WAR-XCH-b6889685-22
0.463

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc(F)c4)CC3)CC2)cc1

WAR-XCH-b6889685-8
0.460

View
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccs1

WAR-XCH-b6889685-3
0.452

View
NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.451

View
NS(=O)(=O)c1ccc(N2CCC(CN3CCC(c4cccc5ccccc45)CC3)CC2)cc1

WAR-XCH-b6889685-9
0.444

View
NS(=O)(=O)c1ccc(N2CCC(CN3Cc4ccccc4C(c4ccccc4)C3)CC2)cc1

WAR-XCH-b72a1bbc-22
0.441

View
NS(=O)(=O)c1ccc(N2CCC(NCc3cccs3)CC2)cc1

WAR-XCH-b6889685-46
0.434

View
CCOCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-20
0.429

View
COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.421

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-37
0.417

View
NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.417

View
NS(=O)(=O)c1ccc(N2CCC(Nc3cccs3)CC2)cc1

WAR-XCH-b6889685-33
0.415

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccs4)CCCC3)CC2)cc1

WAR-XCH-b6889685-42
0.409

View
CCSCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-39
0.405

View
CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.405

View
CC(c1cccs1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-64
0.405

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-36
0.400

View
CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.400

View
NS(=O)(=O)c1ccc(N2CCC(COc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b6889685-17
0.398

View
NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-33
0.393

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-40
0.391

View
Cc1ccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-15
0.388

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Br)s3)CC2)cc1

WAR-XCH-b72a1bbc-5
0.388

View
NS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)s3)CC2)cc1

WAR-XCH-b72a1bbc-6
0.388

View
NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.388

View
NS(=O)(=O)c1ccc(N2CCC(COc3cccc(F)c3)CC2)cc1

WAR-XCH-b6889685-18
0.386

View
Cc1cccc(OCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-16
0.382

View
Cc1ccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-4
0.379

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-42
0.379

View
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-5
0.379

View
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(Cl)c3)CC2)cc1

WAR-XCH-b72a1bbc-46
0.378

View
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1cccc(Cl)c1

WAR-XCH-b6889685-7
0.378

View
NS(=O)(=O)c1ccc(N2CCC(c3ccncc3)CC2)cc1

WAR-XCH-b72a1bbc-15
0.375

View
NS(=O)(=O)c1ccc(N2CCC(COc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-21
0.375

View
NS(=O)(=O)c1ccc(N2CCC(c3ccco3)CC2)cc1

WAR-XCH-b72a1bbc-7
0.375

View
COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.373

View
NS(=O)(=O)c1ccc(N2CCC(CNc3ccc(F)cc3)CC2)cc1

WAR-XCH-b72a1bbc-44
0.372

View
CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.372

View
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Cl)s1

WAR-XCH-b6889685-2
0.371

View
N#Cc1ccc(SCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-34
0.371

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccccn3)CC2)cc1

WAR-XCH-b72a1bbc-41
0.371

View
NS(=O)(=O)c1ccc(N2CCC(NC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-24
0.370

View
Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.368

View
NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-11
0.367

View
CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.367

View
NS(=O)(=O)c1ccc(N2CCC(CNc3cccc(F)c3)CC2)cc1

WAR-XCH-b72a1bbc-47
0.367

View
CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.367

View
Cc1cccc(N(C)CC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-6
0.367

View
Cc1cccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b72a1bbc-45
0.363

View
NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.362

View
NS(=O)(=O)c1ccc(N2CCC(NCC3CCCCC3)CC2)cc1

WAR-XCH-b6889685-43
0.360

View
CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.359

View
NS(=O)(=O)c1ccc(N2CCC(CSc3cccnc3Cl)CC2)cc1

WAR-XCH-b72a1bbc-35
0.359

View
NS(=O)(=O)c1ccc(N2CCC(N3CCSCC3)CC2)cc1

WAR-XCH-b72a1bbc-12
0.354

View
CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.353

View
NS(=O)(=O)c1ccc(N2CCC([C@@H]3CCCO3)CC2)cc1

WAR-XCH-b72a1bbc-18
0.349

View
CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.349

View
NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.349

View
Cc1ccccc1N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-59
0.349

View
NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1

WAR-XCH-b6889685-29
0.345

View
Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.345

View
CC(c1ccccc1)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-62
0.345

View
NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.344

View
Cc1ccncc1SCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-38
0.344

View
NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.342

View
Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-56
0.341

View
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(F)cc3)CC2)cc1

WAR-XCH-b6889685-26
0.337

View
NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Cl)s3)CC2)cc1

WAR-XCH-b6889685-45
0.337

View
Cc1cccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-58
0.337

View
NS(=O)(=O)c1ccc(N2CCC(Nc3cccc4ccccc34)CC2)cc1

WAR-XCH-b6889685-28
0.337

View
Cc1ccncc1C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-17
0.333

View
NS(=O)(=O)c1ccc(N2CCC(NCc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-44
0.333

View
Cc1cccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-49
0.330

View
CC(NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1

WAR-XCH-b6889685-48
0.330

View
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(Br)s3)CC2)cc1

WAR-XCH-b6889685-32
0.330

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccsc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-41
0.326

View
CN(C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)[C@H]1CCC[C@H]1c1ccccc1

WAR-XCH-b6889685-61
0.326

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4ccccc4)CCCC3)CC2)cc1

WAR-XCH-b6889685-39
0.323

View
Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.322

View
NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.319

View
Cc1cccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1

WAR-XCH-b6889685-27
0.319

View
Cc1ccc(C(C)NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-47
0.319

View
NS(=O)(=O)c1ccc(N2CCC(c3nc4c(-c5ccccc5)cccc4s3)CC2)cc1

WAR-XCH-b6889685-50
0.317

View
NS(=O)(=O)c1ccc(N2CCC(NC3(c4cccc(Cl)c4)CCCC3)CC2)cc1

WAR-XCH-b6889685-36
0.316

View

Discussion:

Contributor: Warren, XChem - Diamond Light Source - Thu, 26 Mar 2020 23:39:50 +0000