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ASINEX-ZINC00810567

 MMsINC code: MMs00175161
Type: Neutral
Formula: C14H14N4O2S
SMILES:   S(c1ncc([N+](=O)[O-])cc1)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C14H14N4O2S/c1-9-11-4-2-3-5-12(11)17-14(16-9)21-13-7-6-10(8-15-13)18(19)20/h6-8H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.358 g/mol  logS: -4.98029  SlogP: 3.11816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187109  Sterimol/B1: 2.06484  Sterimol/B2: 2.91351  Sterimol/B3: 2.9884
  Sterimol/B4: 6.98705  Sterimol/L: 16.0289 
 
 Surface and Volume Properties
  Accessible surface: 498.397  Positive charged surface: 282.373  Negative charged surface: 216.024  Volume: 266.25
  Hydrophobic surface: 342.559  Hydrophilic surface: 155.838
 
 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.