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ENAMINE-ZINC03239371

 MMsINC code: MMs01323809
Type: Ionized
Formula: C15H11N2O2S-
SMILES:   s1cccc1-c1nn(cc1CC(=O)[O-])-c1ccccc1
InChI:   InChI=1/C15H12N2O2S/c18-14(19)9-11-10-17(12-5-2-1-3-6-12)16-15(11)13-7-4-8-20-13/h1-8,10H,9H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -3.84784  SlogP: 1.89317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306176  Sterimol/B1: 2.86491  Sterimol/B2: 3.01158  Sterimol/B3: 4.30891
  Sterimol/B4: 6.33835  Sterimol/L: 14.7058 
 
 Surface and Volume Properties
  Accessible surface: 500.782  Positive charged surface: 223.405  Negative charged surface: 277.377  Volume: 259.5
  Hydrophobic surface: 395.568  Hydrophilic surface: 105.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01323808
ENAMINE-ZINC03239371