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PUBCHEM-ZINC02173337

 MMsINC code: MMs02881057
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15NO4S/c1-11(2)12-3-7-14(8-4-12)21(19,20)15-9-5-13(6-10-15)16(17)18/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=77.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -5.64402  SlogP: 3.551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120927  Sterimol/B1: 3.61636  Sterimol/B2: 4.03112  Sterimol/B3: 4.4579
  Sterimol/B4: 4.95692  Sterimol/L: 15.4508 
 
 Surface and Volume Properties
  Accessible surface: 520.946  Positive charged surface: 235.789  Negative charged surface: 285.158  Volume: 270.625
  Hydrophobic surface: 339.837  Hydrophilic surface: 181.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.