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ENAMINE-ZINC00990997

 MMsINC code: MMs01237133
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C15H15NO4S/c1-10-4-3-5-13(8-10)16-21(19,20)14-9-12(15(17)18)7-6-11(14)2/h3-9,16H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=47.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.65051  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322417  Sterimol/B1: 2.19413  Sterimol/B2: 4.5533  Sterimol/B3: 5.67739
  Sterimol/B4: 6.77813  Sterimol/L: 12.2931 
 
 Surface and Volume Properties
  Accessible surface: 501.135  Positive charged surface: 272.56  Negative charged surface: 228.575  Volume: 272
  Hydrophobic surface: 333.286  Hydrophilic surface: 167.849
 
 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


MMs01237134
ENAMINE-ZINC00990997