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ASINEX-ZINC00293686

 MMsINC code: MMs00111458
Type: Neutral
Formula: C13H11N3O3S
SMILES:   S=C(Nc1cc([N+](=O)[O-])ccc1O)Nc1ccccc1
InChI:   InChI=1/C13H11N3O3S/c17-12-7-6-10(16(18)19)8-11(12)15-13(20)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.315 g/mol  logS: -4.89697  SlogP: 3.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814599  Sterimol/B1: 3.38284  Sterimol/B2: 4.27522  Sterimol/B3: 4.41054
  Sterimol/B4: 5.37531  Sterimol/L: 14.3839 
 
 Surface and Volume Properties
  Accessible surface: 487.81  Positive charged surface: 237.048  Negative charged surface: 250.762  Volume: 247.5
  Hydrophobic surface: 284.057  Hydrophilic surface: 203.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.