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PUBCHEM-ZINC02812644

 MMsINC code: MMs02931693
Type: Neutral
Formula: C16H13ClN2O4S3
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3sccc3)cc2)ccc1
InChI:   InChI=1/C16H13ClN2O4S3/c17-12-3-1-4-14(11-12)19-25(20,21)15-8-6-13(7-9-15)18-26(22,23)16-5-2-10-24-16/h1-11,18-19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.941 g/mol  logS: -5.40786  SlogP: 4.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143944  Sterimol/B1: 3.47075  Sterimol/B2: 3.54917  Sterimol/B3: 5.83145
  Sterimol/B4: 6.49634  Sterimol/L: 15.0008 
 
 Surface and Volume Properties
  Accessible surface: 607.083  Positive charged surface: 237.308  Negative charged surface: 369.775  Volume: 336.125
  Hydrophobic surface: 441.469  Hydrophilic surface: 165.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.