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PUBCHEM-ZINC06070500

 MMsINC code: MMs03523359
Type: Neutral
Formula: C12H12O3S
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)

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Potential Energy
Epot(MMFF94)=50.7841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -4.26067  SlogP: 2.13764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032808  Sterimol/B1: 2.52012  Sterimol/B2: 3.3663  Sterimol/B3: 4.39742
  Sterimol/B4: 4.93722  Sterimol/L: 11.4758 
 
 Surface and Volume Properties
  Accessible surface: 415.231  Positive charged surface: 198.285  Negative charged surface: 206.325  Volume: 208.25
  Hydrophobic surface: 306.697  Hydrophilic surface: 108.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03523360
PUBCHEM-ZINC06070500