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OTAVA-ZINC05234949

 MMsINC code: MMs02589784
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C15H15NO4S/c1-2-11-7-9-12(10-8-11)21(19,20)16-14-6-4-3-5-13(14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=48.4832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.00526  SlogP: 2.74797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218153  Sterimol/B1: 3.90246  Sterimol/B2: 4.29046  Sterimol/B3: 4.79411
  Sterimol/B4: 5.38482  Sterimol/L: 13.0919 
 
 Surface and Volume Properties
  Accessible surface: 504.726  Positive charged surface: 279.176  Negative charged surface: 225.55  Volume: 270.5
  Hydrophobic surface: 327.382  Hydrophilic surface: 177.344
 
 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


MMs02589785
OTAVA-ZINC05234949