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ASINEX-ZINC04181905

 MMsINC code: MMs00315684
Type: Neutral
Formula: C9H7N3O3S
SMILES:   S(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C#N
InChI:   InChI=1/C9H7N3O3S/c10-6-16-5-9(13)11-7-1-3-8(4-2-7)12(14)15/h1-4H,5H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.239 g/mol  logS: -3.80241  SlogP: 1.74758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142036  Sterimol/B1: 2.3063  Sterimol/B2: 2.81728  Sterimol/B3: 3.14538
  Sterimol/B4: 4.83649  Sterimol/L: 16.1458 
 
 Surface and Volume Properties
  Accessible surface: 433.362  Positive charged surface: 184.683  Negative charged surface: 248.679  Volume: 195.75
  Hydrophobic surface: 184.428  Hydrophilic surface: 248.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.