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OTAVA-ZINC04980350

 MMsINC code: MMs02586325
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C14H14N2O6S/c1-21-13-6-4-3-5-11(13)15-23(19,20)10-7-8-14(22-2)12(9-10)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -3.93771  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277171  Sterimol/B1: 2.52882  Sterimol/B2: 3.03994  Sterimol/B3: 6.52723
  Sterimol/B4: 7.7493  Sterimol/L: 13.032 
 
 Surface and Volume Properties
  Accessible surface: 528.472  Positive charged surface: 311.88  Negative charged surface: 216.592  Volume: 281
  Hydrophobic surface: 370.506  Hydrophilic surface: 157.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.