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OTAVA-ZINC05516184

 MMsINC code: MMs02599105
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H15NO4S/c1-10-6-7-13(8-11(10)2)16-21(19,20)14-5-3-4-12(9-14)15(17)18/h3-9,16H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=49.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.96396  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241442  Sterimol/B1: 3.805  Sterimol/B2: 4.43214  Sterimol/B3: 4.82235
  Sterimol/B4: 6.82211  Sterimol/L: 12.3552 
 
 Surface and Volume Properties
  Accessible surface: 510.444  Positive charged surface: 275.554  Negative charged surface: 234.89  Volume: 271.125
  Hydrophobic surface: 335.937  Hydrophilic surface: 174.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02599106
OTAVA-ZINC05516184