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ASINEX-ZINC01203221

 MMsINC code: MMs00230975
Type: Neutral
Formula: C17H14N4O3S
SMILES:   S(c1c(n(nc1C)C(=O)c1cccnc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H14N4O3S/c1-11-16(25-15-7-5-14(6-8-15)21(23)24)12(2)20(19-11)17(22)13-4-3-9-18-10-13/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -4.87427  SlogP: 3.64284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160186  Sterimol/B1: 2.19207  Sterimol/B2: 2.76035  Sterimol/B3: 7.16596
  Sterimol/B4: 7.16786  Sterimol/L: 16.8729 
 
 Surface and Volume Properties
  Accessible surface: 569.457  Positive charged surface: 298.683  Negative charged surface: 270.774  Volume: 312.5
  Hydrophobic surface: 434.615  Hydrophilic surface: 134.842
 
 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.