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NCID-ZINC01624295

 MMsINC code: MMs02271351
Type: Ionized
Formula: C14H12NO4S-
SMILES:   S(=O)(=O)(Cc1ccc(cc1)C(=O)[O-])c1ccc(N)cc1
InChI:   InChI=1/C14H13NO4S/c15-12-5-7-13(8-6-12)20(18,19)9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=65.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -3.2442  SlogP: 0.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245417  Sterimol/B1: 2.31283  Sterimol/B2: 2.44573  Sterimol/B3: 3.80832
  Sterimol/B4: 4.85104  Sterimol/L: 16.7013 
 
 Surface and Volume Properties
  Accessible surface: 496.097  Positive charged surface: 246.737  Negative charged surface: 249.36  Volume: 254.875
  Hydrophobic surface: 292.151  Hydrophilic surface: 203.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02271350
NCID-ZINC01624295