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CHEMBRIDGE-ZINC04750454

 MMsINC code: MMs00783922
Type: Ionized
Formula: C16H10NO3S-
SMILES:   s1cc(c2c1cccc2)C(=O)Nc1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C16H11NO3S/c18-15(13-9-21-14-7-2-1-6-12(13)14)17-11-5-3-4-10(8-11)16(19)20/h1-9H,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -5.08515  SlogP: 2.5171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191218  Sterimol/B1: 2.18039  Sterimol/B2: 3.23955  Sterimol/B3: 3.5129
  Sterimol/B4: 6.34642  Sterimol/L: 15.8105 
 
 Surface and Volume Properties
  Accessible surface: 505.797  Positive charged surface: 210.302  Negative charged surface: 289.768  Volume: 263.5
  Hydrophobic surface: 380.819  Hydrophilic surface: 124.978
 
 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:


MMs00783921
CHEMBRIDGE-ZINC04750454