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PUBCHEM-ZINC05259986

 MMsINC code: MMs03228520
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CCCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H18N2O4S/c1-2-3-6-13-9-11-14(12-10-13)17-23(21,22)16-8-5-4-7-15(16)18(19)20/h4-5,7-12,17H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=67.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -5.85653  SlogP: 3.73817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109689  Sterimol/B1: 3.78353  Sterimol/B2: 4.1189  Sterimol/B3: 5.06096
  Sterimol/B4: 6.25471  Sterimol/L: 14.7405 
 
 Surface and Volume Properties
  Accessible surface: 550.664  Positive charged surface: 294.192  Negative charged surface: 256.471  Volume: 297.125
  Hydrophobic surface: 398.067  Hydrophilic surface: 152.597
 
 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.