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CHEMBRIDGE-ZINC02842038

 MMsINC code: MMs00724783
Type: Neutral
Formula: C16H22N2O3S
SMILES:   S(CCNC(=O)Cc1ccccc1[N+](=O)[O-])C1CCCCC1
InChI:   InChI=1/C16H22N2O3S/c19-16(12-13-6-4-5-9-15(13)18(20)21)17-10-11-22-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,10-12H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=68.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.429 g/mol  logS: -4.84573  SlogP: 3.31937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350798  Sterimol/B1: 2.41052  Sterimol/B2: 3.34139  Sterimol/B3: 3.61166
  Sterimol/B4: 6.49539  Sterimol/L: 18.9715 
 
 Surface and Volume Properties
  Accessible surface: 588.632  Positive charged surface: 372.616  Negative charged surface: 216.016  Volume: 306.75
  Hydrophobic surface: 456.285  Hydrophilic surface: 132.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.