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ASINEX-ZINC04062834

 MMsINC code: MMs00299709
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OC)ccc1OC)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C15H16N2O6S/c1-10-4-6-12(9-14(10)17(18)19)24(20,21)16-13-8-11(22-2)5-7-15(13)23-3/h4-9,16H,1-3H3

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Potential Energy
Epot(MMFF94)=94.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -4.09818  SlogP: 2.72122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273935  Sterimol/B1: 2.54258  Sterimol/B2: 5.18907  Sterimol/B3: 6.31506
  Sterimol/B4: 6.71915  Sterimol/L: 12.6289 
 
 Surface and Volume Properties
  Accessible surface: 543.962  Positive charged surface: 321.236  Negative charged surface: 222.725  Volume: 295.875
  Hydrophobic surface: 391.152  Hydrophilic surface: 152.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.