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PUBCHEM-ZINC03833191

 MMsINC code: MMs03077460
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1C)c1ccc(cc1)CC
InChI:   InChI=1/C15H16N2O4S/c1-3-12-4-7-14(8-5-12)22(20,21)16-15-9-6-13(17(18)19)10-11(15)2/h4-10,16H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.98656  SlogP: 3.26639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181177  Sterimol/B1: 3.82251  Sterimol/B2: 4.52771  Sterimol/B3: 4.82954
  Sterimol/B4: 6.41376  Sterimol/L: 13.8996 
 
 Surface and Volume Properties
  Accessible surface: 526.254  Positive charged surface: 256.07  Negative charged surface: 270.184  Volume: 280.625
  Hydrophobic surface: 348.536  Hydrophilic surface: 177.718
 
 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.