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ENAMINE-ZINC03359660

 MMsINC code: MMs01395094
Type: Ionized
Formula: C14H23N2O2S+
SMILES:   s1c(ccc1C)C(=O)NCC([NH+]1CCOCC1)(C)C
InChI:   InChI=1/C14H22N2O2S/c1-11-4-5-12(19-11)13(17)15-10-14(2,3)16-6-8-18-9-7-16/h4-5H,6-10H2,1-3H3,(H,15,17)/p+1

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Potential Energy
Epot(MMFF94)=50.5203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.416 g/mol  logS: -2.47047  SlogP: 0.48002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114562  Sterimol/B1: 3.67397  Sterimol/B2: 3.69203  Sterimol/B3: 4.42147
  Sterimol/B4: 4.7251  Sterimol/L: 13.9211 
 
 Surface and Volume Properties
  Accessible surface: 512.21  Positive charged surface: 362.444  Negative charged surface: 149.767  Volume: 282.125
  Hydrophobic surface: 441.786  Hydrophilic surface: 70.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01395093
ENAMINE-ZINC03359660