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PUBCHEM-ZINC06070500

 MMsINC code: MMs03523360
Type: Ionized
Formula: C12H11O3S-
SMILES:   S(=O)(=O)([O-])c1c2cc(C)c(cc2ccc1)C
InChI:   InChI=1/C12H12O3S/c1-8-6-10-4-3-5-12(16(13,14)15)11(10)7-9(8)2/h3-7H,1-2H3,(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=49.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -4.33219  SlogP: 2.36074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332432  Sterimol/B1: 3.04808  Sterimol/B2: 3.04897  Sterimol/B3: 3.73323
  Sterimol/B4: 5.51492  Sterimol/L: 11.4594 
 
 Surface and Volume Properties
  Accessible surface: 415.815  Positive charged surface: 174.683  Negative charged surface: 229.75  Volume: 211.625
  Hydrophobic surface: 309.543  Hydrophilic surface: 106.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs03523359
PUBCHEM-ZINC06070500