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ENAMINE-ZINC05126996

 MMsINC code: MMs01590423
Type: Neutral
Formula: C15H16N2O6S
SMILES:   S(=O)(=O)(Nc1ccccc1OCC)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C15H16N2O6S/c1-3-23-14-7-5-4-6-12(14)16-24(20,21)11-8-9-15(22-2)13(10-11)17(18)19/h4-10,16H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.367 g/mol  logS: -4.26492  SlogP: 2.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248593  Sterimol/B1: 2.0306  Sterimol/B2: 3.81541  Sterimol/B3: 5.85508
  Sterimol/B4: 8.49702  Sterimol/L: 13.0276 
 
 Surface and Volume Properties
  Accessible surface: 564.826  Positive charged surface: 328.094  Negative charged surface: 236.732  Volume: 298.125
  Hydrophobic surface: 384.087  Hydrophilic surface: 180.739
 
 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.