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NCID-ZINC01733301

 MMsINC code: MMs02355809
Type: Neutral
Formula: C7H4OS3
SMILES:   S1SC(=S)C=C1c1occc1
InChI:   InChI=1/C7H4OS3/c9-7-4-6(10-11-7)5-2-1-3-8-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.306 g/mol  logS: -5.56649  SlogP: 3.3429  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.09093e-07  Sterimol/B1: 2.33211  Sterimol/B2: 2.33389  Sterimol/B3: 3.99194
  Sterimol/B4: 4.03391  Sterimol/L: 12.0197 
 
 Surface and Volume Properties
  Accessible surface: 356.332  Positive charged surface: 94.5623  Negative charged surface: 261.769  Volume: 163.25
  Hydrophobic surface: 266.833  Hydrophilic surface: 89.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.