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ASINEX-ZINC00358029

 MMsINC code: MMs00123825
Type: Neutral
Formula: C17H13N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H13N3O3S/c21-16(13-6-2-1-3-7-13)19-17-18-11-15(24-17)10-12-5-4-8-14(9-12)20(22)23/h1-9,11H,10H2,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -5.57232  SlogP: 3.89437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688542  Sterimol/B1: 3.25744  Sterimol/B2: 3.99014  Sterimol/B3: 4.91466
  Sterimol/B4: 4.93928  Sterimol/L: 17.8357 
 
 Surface and Volume Properties
  Accessible surface: 576.808  Positive charged surface: 277.781  Negative charged surface: 299.027  Volume: 299
  Hydrophobic surface: 432.655  Hydrophilic surface: 144.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.