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ASINEX-ZINC04703601

 MMsINC code: MMs00362055
Type: Neutral
Formula: C9H13N3O4S
SMILES:   S(=O)(=O)(NCCNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H13N3O4S/c1-17(15,16)11-7-6-10-8-2-4-9(5-3-8)12(13)14/h2-5,10-11H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -1.78003  SlogP: 0.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257748  Sterimol/B1: 2.48032  Sterimol/B2: 3.4009  Sterimol/B3: 4.25493
  Sterimol/B4: 4.31476  Sterimol/L: 16.2297 
 
 Surface and Volume Properties
  Accessible surface: 469.194  Positive charged surface: 233.695  Negative charged surface: 235.499  Volume: 217.625
  Hydrophobic surface: 273.773  Hydrophilic surface: 195.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.