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CHEMBRIDGE-ZINC00570938

 MMsINC code: MMs00632482
Type: Ionized
Formula: C19H14NO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C19H15NO3S/c1-12-7-9-14(10-8-12)17(21)20-18-15(19(22)23)11-16(24-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -6.41883  SlogP: 3.33932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158271  Sterimol/B1: 2.78061  Sterimol/B2: 2.99616  Sterimol/B3: 4.04816
  Sterimol/B4: 6.11635  Sterimol/L: 18.7938 
 
 Surface and Volume Properties
  Accessible surface: 580.081  Positive charged surface: 285.198  Negative charged surface: 294.884  Volume: 312.25
  Hydrophobic surface: 465.127  Hydrophilic surface: 114.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00632481
CHEMBRIDGE-ZINC00570938