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PUBCHEM-ZINC06349387

 MMsINC code: MMs03679425
Type: Neutral
Formula: C16H13ClN2O3S3
SMILES:   Clc1sc(S(=O)(=O)\N=C/2\S\C(=C\c3ccccc3)\C(=O)N\2CC)cc1
InChI:   InChI=1/C16H13ClN2O3S3/c1-2-19-15(20)12(10-11-6-4-3-5-7-11)23-16(19)18-25(21,22)14-9-8-13(17)24-14/h3-10H,2H2,1H3/b12-10-,18-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.942 g/mol  logS: -6.46416  SlogP: 4.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571744  Sterimol/B1: 2.1162  Sterimol/B2: 2.2538  Sterimol/B3: 4.72182
  Sterimol/B4: 8.16558  Sterimol/L: 18.381 
 
 Surface and Volume Properties
  Accessible surface: 606.467  Positive charged surface: 243.646  Negative charged surface: 362.822  Volume: 328.375
  Hydrophobic surface: 474.398  Hydrophilic surface: 132.069
 
 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.