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ENAMINE-ZINC03359660

 MMsINC code: MMs01395093
Type: Neutral
Formula: C14H22N2O2S
SMILES:   s1c(ccc1C)C(=O)NCC(N1CCOCC1)(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)

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Potential Energy
Epot(MMFF94)=70.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.49486  SlogP: 1.89712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144993  Sterimol/B1: 2.93635  Sterimol/B2: 3.13675  Sterimol/B3: 5.24831
  Sterimol/B4: 5.86867  Sterimol/L: 13.7339 
 
 Surface and Volume Properties
  Accessible surface: 518.86  Positive charged surface: 343.081  Negative charged surface: 175.779  Volume: 277.125
  Hydrophobic surface: 434.474  Hydrophilic surface: 84.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01395094
ENAMINE-ZINC03359660