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PUBCHEM-ZINC02180783

 MMsINC code: MMs02882159
Type: Neutral
Formula: C13H8N2O4S
SMILES:   S1c2c(cc([N+](=O)[O-])cc2)Cc2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C13H8N2O4S/c16-14(17)10-1-3-12-8(6-10)5-9-7-11(15(18)19)2-4-13(9)20-12/h1-4,6-7H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.283 g/mol  logS: -5.37232  SlogP: 3.55837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268912  Sterimol/B1: 2.33692  Sterimol/B2: 3.45156  Sterimol/B3: 3.64389
  Sterimol/B4: 5.25832  Sterimol/L: 15.2576 
 
 Surface and Volume Properties
  Accessible surface: 460.444  Positive charged surface: 164.137  Negative charged surface: 296.307  Volume: 232.625
  Hydrophobic surface: 260.216  Hydrophilic surface: 200.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.