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ENAMINE-ZINC03179324

 MMsINC code: MMs01297003
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-/m0/s1

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Potential Energy
Epot(MMFF94)=37.2302 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: 0.251144  Sterimol/B1: 2.26114  Sterimol/B2: 3.42492  Sterimol/B3: 5.0224
  Sterimol/B4: 9.32619  Sterimol/L: 13.4068 
 
 Surface and Volume Properties
  Accessible surface: 544.083  Positive charged surface: 374.269  Negative charged surface: 169.815  Volume: 298
  Hydrophobic surface: 424.514  Hydrophilic surface: 119.569
 
 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:


MMs01297002
ENAMINE-ZINC03179324