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ENAMINE-ZINC02616544

 MMsINC code: MMs01252767
Type: Neutral
Formula: C15H20N2O3S
SMILES:   S(CC(=O)NCC1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H20N2O3S/c18-15(16-10-12-4-2-1-3-5-12)11-21-14-8-6-13(7-9-14)17(19)20/h6-9,12H,1-5,10-11H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=59.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -5.54345  SlogP: 3.3834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214391  Sterimol/B1: 2.93534  Sterimol/B2: 3.38277  Sterimol/B3: 3.57546
  Sterimol/B4: 5.14952  Sterimol/L: 18.9988 
 
 Surface and Volume Properties
  Accessible surface: 564.595  Positive charged surface: 330.431  Negative charged surface: 234.164  Volume: 289.875
  Hydrophobic surface: 406.627  Hydrophilic surface: 157.968
 
 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.