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MAYBRIDGE-ZINC04297015

 MMsINC code: MMs02163013
Type: Neutral
Formula: C14H13N3O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])c(cc1)C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H13N3O6S/c1-9-3-5-11(7-13(9)17(20)21)15-24(22,23)14-8-12(16(18)19)6-4-10(14)2/h3-8,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.339 g/mol  logS: -4.94812  SlogP: 2.92064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284247  Sterimol/B1: 4.31978  Sterimol/B2: 4.55996  Sterimol/B3: 5.12341
  Sterimol/B4: 5.61192  Sterimol/L: 11.9087 
 
 Surface and Volume Properties
  Accessible surface: 521.664  Positive charged surface: 207.987  Negative charged surface: 313.677  Volume: 282.125
  Hydrophobic surface: 294.649  Hydrophilic surface: 227.015
 
 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.