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PUBCHEM-ZINC06118748

 MMsINC code: MMs03547744
Type: Neutral
Formula: C7H4OS2
SMILES:   S1c2c(SC1=O)cccc2
InChI:   InChI=1/C7H4OS2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -2.82837  SlogP: 3.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.9533e-07  Sterimol/B1: 2.18368  Sterimol/B2: 2.18651  Sterimol/B3: 3.24503
  Sterimol/B4: 4.63049  Sterimol/L: 10.4402 
 
 Surface and Volume Properties
  Accessible surface: 310.204  Positive charged surface: 109.241  Negative charged surface: 200.962  Volume: 137.875
  Hydrophobic surface: 170.266  Hydrophilic surface: 139.938
 
 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.