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OTAVA-ZINC00215463

 MMsINC code: MMs02554903
Type: Neutral
Formula: C14H12N4O2S
SMILES:   s1c2ncnc(Nc3cc([N+](=O)[O-])ccc3)c2c(C)c1C
InChI:   InChI=1/C14H12N4O2S/c1-8-9(2)21-14-12(8)13(15-7-16-14)17-10-4-3-5-11(6-10)18(19)20/h3-7H,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.342 g/mol  logS: -5.74834  SlogP: 3.95994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328441  Sterimol/B1: 2.6025  Sterimol/B2: 3.09805  Sterimol/B3: 3.22481
  Sterimol/B4: 7.32197  Sterimol/L: 15.3095 
 
 Surface and Volume Properties
  Accessible surface: 497.221  Positive charged surface: 239.543  Negative charged surface: 252.239  Volume: 260
  Hydrophobic surface: 347.897  Hydrophilic surface: 149.324
 
 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.