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ASINEX-ZINC00058794

 MMsINC code: MMs00066603
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=40.2169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -3.49004  SlogP: 2.49402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204445  Sterimol/B1: 2.62153  Sterimol/B2: 3.87113  Sterimol/B3: 4.33181
  Sterimol/B4: 7.50611  Sterimol/L: 12.7677 
 
 Surface and Volume Properties
  Accessible surface: 495.276  Positive charged surface: 260.849  Negative charged surface: 234.427  Volume: 252.125
  Hydrophobic surface: 317.937  Hydrophilic surface: 177.339
 
 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


MMs00066604
ASINEX-ZINC00058794