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PUBCHEM-ZINC04818017

 MMsINC code: MMs03174574
Type: Neutral
Formula: C15H16N2O5S
SMILES:   S(=O)(=O)(Nc1cc(C)c([N+](=O)[O-])cc1OC)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O5S/c1-10-4-6-12(7-5-10)23(20,21)16-13-8-11(2)14(17(18)19)9-15(13)22-3/h4-9,16H,1-3H3

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Potential Energy
Epot(MMFF94)=84.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.368 g/mol  logS: -4.52172  SlogP: 3.02104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309143  Sterimol/B1: 2.58461  Sterimol/B2: 3.91396  Sterimol/B3: 6.74114
  Sterimol/B4: 7.15964  Sterimol/L: 13.2081 
 
 Surface and Volume Properties
  Accessible surface: 539.718  Positive charged surface: 288.259  Negative charged surface: 251.458  Volume: 290.625
  Hydrophobic surface: 383.178  Hydrophilic surface: 156.54
 
 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.