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NCID-ZINC01671812

 MMsINC code: MMs02307910
Type: Neutral
Formula: C11H10N4O2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc(N)c1
InChI:   InChI=1/C11H10N4O2S/c12-10-5-11(14-7-13-10)18-6-8-1-3-9(4-2-8)15(16)17/h1-5,7H,6H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=27.8604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.293 g/mol  logS: -4.21067  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621575  Sterimol/B1: 2.4202  Sterimol/B2: 3.75081  Sterimol/B3: 4.03609
  Sterimol/B4: 4.81588  Sterimol/L: 16.306 
 
 Surface and Volume Properties
  Accessible surface: 474.157  Positive charged surface: 257.375  Negative charged surface: 216.782  Volume: 227.375
  Hydrophobic surface: 217.723  Hydrophilic surface: 256.434
 
 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.