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PUBCHEM-ZINC04419529

 MMsINC code: MMs03120393
Type: Ionized
Formula: C9H7O2S2-
SMILES:   s1c2c(sc(c2)C)c(C)c1C(=O)[O-]
InChI:   InChI=1/C9H8O2S2/c1-4-3-6-7(12-4)5(2)8(13-6)9(10)11/h3H,1-2H3,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -3.36449  SlogP: 1.94314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221018  Sterimol/B1: 2.38195  Sterimol/B2: 2.40306  Sterimol/B3: 3.66567
  Sterimol/B4: 4.68976  Sterimol/L: 12.0096 
 
 Surface and Volume Properties
  Accessible surface: 376.679  Positive charged surface: 157.702  Negative charged surface: 218.977  Volume: 178
  Hydrophobic surface: 294.777  Hydrophilic surface: 81.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03120392
PUBCHEM-ZINC04419529