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PUBCHEM-ZINC06883716

 MMsINC code: MMs03887919
Type: Neutral
Formula: C9H12O2S2
SMILES:   s1c(ccc1SCC(C)C)C(O)=O
InChI:   InChI=1/C9H12O2S2/c1-6(2)5-12-8-4-3-7(13-8)9(10)11/h3-4,6H,5H2,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.325 g/mol  logS: -3.22436  SlogP: 3.1944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411703  Sterimol/B1: 2.41474  Sterimol/B2: 3.56906  Sterimol/B3: 3.59975
  Sterimol/B4: 4.88857  Sterimol/L: 13.4671 
 
 Surface and Volume Properties
  Accessible surface: 418.549  Positive charged surface: 229.015  Negative charged surface: 189.534  Volume: 196.625
  Hydrophobic surface: 249.724  Hydrophilic surface: 168.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03887920
PUBCHEM-ZINC06883716