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ASINEX-ZINC00851577

 MMsINC code: MMs00192774
Type: Neutral
Formula: C18H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H14N2O5S/c21-20(22)15-6-8-16(9-7-15)25-17-10-12-18(13-11-17)26(23,24)19-14-4-2-1-3-5-14/h1-13,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.385 g/mol  logS: -5.61966  SlogP: 4.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132128  Sterimol/B1: 2.52541  Sterimol/B2: 3.68376  Sterimol/B3: 4.47046
  Sterimol/B4: 8.17892  Sterimol/L: 14.4962 
 
 Surface and Volume Properties
  Accessible surface: 589.766  Positive charged surface: 268.311  Negative charged surface: 321.455  Volume: 315.75
  Hydrophobic surface: 427.345  Hydrophilic surface: 162.421
 
 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.