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ENAMINE-ZINC03179322

 MMsINC code: MMs01297001
Type: Ionized
Formula: C14H22ClN2O2S+
SMILES:   ClCCCC(=O)NCC([NH+]1CCOCC1)c1sccc1
InChI:   InChI=1/C14H21ClN2O2S/c15-5-1-4-14(18)16-11-12(13-3-2-10-20-13)17-6-8-19-9-7-17/h2-3,10,12H,1,4-9,11H2,(H,16,18)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.861 g/mol  logS: -2.35163  SlogP: 0.935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120651  Sterimol/B1: 2.66894  Sterimol/B2: 3.07733  Sterimol/B3: 4.18215
  Sterimol/B4: 6.57425  Sterimol/L: 16.5153 
 
 Surface and Volume Properties
  Accessible surface: 554.89  Positive charged surface: 357.577  Negative charged surface: 197.313  Volume: 302.625
  Hydrophobic surface: 418.464  Hydrophilic surface: 136.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01297000
ENAMINE-ZINC03179322