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MAYBRIDGE-ZINC00159275

 MMsINC code: MMs02143762
Type: Neutral
Formula: C14H9N5O2S
SMILES:   s1cccc1-c1nn(c(N)c1C#N)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H9N5O2S/c15-8-11-13(12-2-1-7-22-12)17-18(14(11)16)9-3-5-10(6-4-9)19(20)21/h1-7H,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.325 g/mol  logS: -4.72982  SlogP: 2.96288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028547  Sterimol/B1: 2.22929  Sterimol/B2: 2.32762  Sterimol/B3: 3.62632
  Sterimol/B4: 7.32594  Sterimol/L: 16.6018 
 
 Surface and Volume Properties
  Accessible surface: 513.775  Positive charged surface: 204.868  Negative charged surface: 308.907  Volume: 265
  Hydrophobic surface: 308.88  Hydrophilic surface: 204.895
 
 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.