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NCID-ZINC00393558

 MMsINC code: MMs02214915
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C14H13NO4S/c16-14(17)12-6-8-13(9-7-12)15-20(18,19)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=49.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.96016  SlogP: 2.5931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093081  Sterimol/B1: 3.24185  Sterimol/B2: 3.69973  Sterimol/B3: 3.97229
  Sterimol/B4: 5.56703  Sterimol/L: 15.4427 
 
 Surface and Volume Properties
  Accessible surface: 497.298  Positive charged surface: 264.042  Negative charged surface: 233.257  Volume: 256.125
  Hydrophobic surface: 324.546  Hydrophilic surface: 172.752
 
 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


MMs02214916
NCID-ZINC00393558