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CHEMBRIDGE-ZINC00315345

 MMsINC code: MMs00607407
Type: Neutral
Formula: C14H11N5O2S
SMILES:   S(c1c2ncccc2ccc1)c1nc([N+](=O)[O-])nn1CC=C
InChI:   InChI=1/C14H11N5O2S/c1-2-9-18-14(16-13(17-18)19(20)21)22-11-7-3-5-10-6-4-8-15-12(10)11/h2-8H,1,9H2

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Potential Energy
Epot(MMFF94)=116.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.341 g/mol  logS: -5.80113  SlogP: 3.3381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174719  Sterimol/B1: 3.45784  Sterimol/B2: 3.92731  Sterimol/B3: 5.57683
  Sterimol/B4: 5.74475  Sterimol/L: 14.5041 
 
 Surface and Volume Properties
  Accessible surface: 537.283  Positive charged surface: 270.039  Negative charged surface: 263.423  Volume: 273.25
  Hydrophobic surface: 342.415  Hydrophilic surface: 194.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.