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PUBCHEM-ZINC05519952

 MMsINC code: MMs03295827
Type: Neutral
Formula: C21H13N5O2S
SMILES:   s1c2c(nc1/C(/n1nnc3c1cccc3)=C/c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C21H13N5O2S/c27-26(28)15-11-9-14(10-12-15)13-19(21-22-17-6-2-4-8-20(17)29-21)25-18-7-3-1-5-16(18)23-24-25/h1-13H/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.434 g/mol  logS: -6.465  SlogP: 4.81289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559696  Sterimol/B1: 2.85383  Sterimol/B2: 4.21284  Sterimol/B3: 6.11601
  Sterimol/B4: 6.51358  Sterimol/L: 15.7868 
 
 Surface and Volume Properties
  Accessible surface: 603.821  Positive charged surface: 257.453  Negative charged surface: 346.368  Volume: 349
  Hydrophobic surface: 462.736  Hydrophilic surface: 141.085
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.