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PUBCHEM-ZINC05775007

 MMsINC code: MMs03382574
Type: Neutral
Formula: C13H10ClNO2S2
SMILES:   Clc1ccc(cc1)C(=S)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H10ClNO2S2/c14-11-8-6-10(7-9-11)13(18)15-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.813 g/mol  logS: -5.36564  SlogP: 2.994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140281  Sterimol/B1: 2.33049  Sterimol/B2: 3.98222  Sterimol/B3: 3.98512
  Sterimol/B4: 6.03724  Sterimol/L: 14.5977 
 
 Surface and Volume Properties
  Accessible surface: 489.047  Positive charged surface: 184.025  Negative charged surface: 305.022  Volume: 256.875
  Hydrophobic surface: 375.181  Hydrophilic surface: 113.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.