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CHEMBRIDGE-ZINC00369011

 MMsINC code: MMs00610704
Type: Neutral
Formula: C13H10N2O5S
SMILES:   s1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1C(OC)=O
InChI:   InChI=1/C13H10N2O5S/c1-20-13(17)11-10(6-7-21-11)14-12(16)8-2-4-9(5-3-8)15(18)19/h2-7H,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -4.3335  SlogP: 2.6952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453994  Sterimol/B1: 1.969  Sterimol/B2: 2.33889  Sterimol/B3: 2.40727
  Sterimol/B4: 8.36535  Sterimol/L: 15.5113 
 
 Surface and Volume Properties
  Accessible surface: 501.403  Positive charged surface: 234.689  Negative charged surface: 266.714  Volume: 252.375
  Hydrophobic surface: 355.778  Hydrophilic surface: 145.625
 
 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.