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PUBCHEM-ZINC00577598

 MMsINC code: MMs02708751
Type: Ionized
Formula: C12H9O2S-
SMILES:   S(=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/h1-3,6-7H,4-5H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.268 g/mol  logS: -4.37963  SlogP: 2.17634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544666  Sterimol/B1: 2.54252  Sterimol/B2: 3.08794  Sterimol/B3: 3.08888
  Sterimol/B4: 7.52191  Sterimol/L: 10.6816 
 
 Surface and Volume Properties
  Accessible surface: 381.147  Positive charged surface: 206.283  Negative charged surface: 166.536  Volume: 195
  Hydrophobic surface: 316.116  Hydrophilic surface: 65.031
 
 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:


MMs02708750
PUBCHEM-ZINC00577598