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PUBCHEM-ZINC00577598

 MMsINC code: MMs02708750
Type: Neutral
Formula: C12H10O2S
SMILES:   [SH](=O)(=O)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C12H10O2S/c13-15(14)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7,15H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.276 g/mol  logS: -4.86058  SlogP: 1.90864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448387  Sterimol/B1: 2.55155  Sterimol/B2: 2.74131  Sterimol/B3: 3.16736
  Sterimol/B4: 7.47873  Sterimol/L: 10.6558 
 
 Surface and Volume Properties
  Accessible surface: 389.76  Positive charged surface: 196.88  Negative charged surface: 181.809  Volume: 190.625
  Hydrophobic surface: 314.125  Hydrophilic surface: 75.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02708751
PUBCHEM-ZINC00577598