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IBS-ZINC00064872

 MMsINC code: MMs01729207
Type: Ionized
Formula: C19H12N3O2S-
SMILES:   s1c2ncnc(Nc3cc(ccc3)C(=O)[O-])c2cc1-c1ccccc1
InChI:   InChI=1/C19H13N3O2S/c23-19(24)13-7-4-8-14(9-13)22-17-15-10-16(12-5-2-1-3-6-12)25-18(15)21-11-20-17/h1-11H,(H,23,24)(H,20,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -7.10928  SlogP: 3.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196177  Sterimol/B1: 2.97908  Sterimol/B2: 3.03425  Sterimol/B3: 3.83724
  Sterimol/B4: 6.89237  Sterimol/L: 18.5137 
 
 Surface and Volume Properties
  Accessible surface: 583.268  Positive charged surface: 282.466  Negative charged surface: 296.071  Volume: 316
  Hydrophobic surface: 414.782  Hydrophilic surface: 168.486
 
 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:


MMs01729206
IBS-ZINC00064872