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PUBCHEM-ZINC04419529

 MMsINC code: MMs03120392
Type: Neutral
Formula: C9H8O2S2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -3.10404  SlogP: 3.27784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016595  Sterimol/B1: 2.1917  Sterimol/B2: 2.51248  Sterimol/B3: 3.99867
  Sterimol/B4: 4.27401  Sterimol/L: 12.428 
 
 Surface and Volume Properties
  Accessible surface: 381.146  Positive charged surface: 184.331  Negative charged surface: 196.815  Volume: 178.75
  Hydrophobic surface: 289.825  Hydrophilic surface: 91.321
 
 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


MMs03120393
PUBCHEM-ZINC04419529