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IFLAB-ZINC00310002

 MMsINC code: MMs01978173
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H13NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=21.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.96016  SlogP: 2.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970045  Sterimol/B1: 3.0981  Sterimol/B2: 3.70708  Sterimol/B3: 3.72591
  Sterimol/B4: 5.8958  Sterimol/L: 15.5063 
 
 Surface and Volume Properties
  Accessible surface: 514.423  Positive charged surface: 257.453  Negative charged surface: 256.97  Volume: 255.625
  Hydrophobic surface: 332.343  Hydrophilic surface: 182.08
 
 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


MMs01978174
IFLAB-ZINC00310002