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ENAMINE-ZINC00247898

 MMsINC code: MMs01227617
Type: Neutral
Formula: C14H22ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NC(CN2CCNCC2)(C)C)cc1
InChI:   InChI=1/C14H22ClN3O2S/c1-14(2,11-18-9-7-16-8-10-18)17-21(19,20)13-5-3-12(15)4-6-13/h3-6,16-17H,7-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.868 g/mol  logS: -2.42524  SlogP: 1.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138781  Sterimol/B1: 2.56476  Sterimol/B2: 3.92142  Sterimol/B3: 4.12908
  Sterimol/B4: 6.15549  Sterimol/L: 15.9869 
 
 Surface and Volume Properties
  Accessible surface: 522.261  Positive charged surface: 323.811  Negative charged surface: 198.451  Volume: 296.125
  Hydrophobic surface: 408.058  Hydrophilic surface: 114.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01227618
ENAMINE-ZINC00247898