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IBS-ZINC00502173

 MMsINC code: MMs01741747
Type: Neutral
Formula: C14H9N5O2S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C=CC=N3)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C14H9N5O2S2/c20-19(21)10-2-3-12-11(6-10)17-14(23-12)22-8-9-7-18-5-1-4-15-13(18)16-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.391 g/mol  logS: -6.0824  SlogP: 4.1463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263559  Sterimol/B1: 3.30445  Sterimol/B2: 3.70772  Sterimol/B3: 3.87877
  Sterimol/B4: 4.52201  Sterimol/L: 19.6584 
 
 Surface and Volume Properties
  Accessible surface: 549.223  Positive charged surface: 247.668  Negative charged surface: 301.555  Volume: 279.75
  Hydrophobic surface: 299.191  Hydrophilic surface: 250.032
 
 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.