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ASINEX-ZINC04535650

 MMsINC code: MMs00349330
Type: Neutral
Formula: C13H10N2O4S
SMILES:   s1cccc1/C(=N\OC(=O)c1cc([N+](=O)[O-])ccc1)/C
InChI:   InChI=1/C13H10N2O4S/c1-9(12-6-3-7-20-12)14-19-13(16)10-4-2-5-11(8-10)15(17)18/h2-8H,1H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -4.58528  SlogP: 3.2373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316956  Sterimol/B1: 2.11061  Sterimol/B2: 2.19296  Sterimol/B3: 2.51198
  Sterimol/B4: 6.67831  Sterimol/L: 17.3675 
 
 Surface and Volume Properties
  Accessible surface: 501.244  Positive charged surface: 202.628  Negative charged surface: 298.616  Volume: 247.875
  Hydrophobic surface: 366.245  Hydrophilic surface: 134.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.