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PUBCHEM-ZINC01424746

 MMsINC code: MMs02804726
Type: Neutral
Formula: C18H16ClN3O3S3
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C1
InChI:   InChI=1/C18H16ClN3O3S3/c19-13-6-7-16-15(10-13)20-18(27-16)26-11-17(23)21-8-9-22(12-21)28(24,25)14-4-2-1-3-5-14/h1-7,10H,8-9,11-12H2

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Potential Energy
Epot(MMFF94)=45.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.995 g/mol  logS: -6.05624  SlogP: 3.5324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753748  Sterimol/B1: 2.54539  Sterimol/B2: 3.59155  Sterimol/B3: 4.81235
  Sterimol/B4: 7.55908  Sterimol/L: 19.7151 
 
 Surface and Volume Properties
  Accessible surface: 685.859  Positive charged surface: 315.915  Negative charged surface: 369.944  Volume: 371.25
  Hydrophobic surface: 514.229  Hydrophilic surface: 171.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.