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CHEMBRIDGE-ZINC04059613

 MMsINC code: MMs00761056
Type: Neutral
Formula: C11H10N4O2S
SMILES:   S(c1ncnc(N)c1[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C11H10N4O2S/c1-7-2-4-8(5-3-7)18-11-9(15(16)17)10(12)13-6-14-11/h2-6H,1H3,(H2,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.293 g/mol  logS: -4.74055  SlogP: 2.42662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795555  Sterimol/B1: 3.573  Sterimol/B2: 3.69741  Sterimol/B3: 3.95757
  Sterimol/B4: 4.61405  Sterimol/L: 14.2719 
 
 Surface and Volume Properties
  Accessible surface: 461.858  Positive charged surface: 253.259  Negative charged surface: 208.599  Volume: 225.875
  Hydrophobic surface: 239.967  Hydrophilic surface: 221.891
 
 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.