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PUBCHEM-ZINC06591957

 MMsINC code: MMs03810817
Type: Neutral
Formula: C14H22ClN3O2S
SMILES:   ClC(C(=O)N(CCCCCC)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C14H22ClN3O2S/c1-3-4-5-6-8-18(13(20)11(2)15)10-12(19)17-14-16-7-9-21-14/h7,9,11H,3-6,8,10H2,1-2H3,(H,16,17,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=84.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.868 g/mol  logS: -4.29205  SlogP: 3.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596885  Sterimol/B1: 3.28913  Sterimol/B2: 3.6947  Sterimol/B3: 3.95752
  Sterimol/B4: 6.75051  Sterimol/L: 17.5161 
 
 Surface and Volume Properties
  Accessible surface: 585.529  Positive charged surface: 368.423  Negative charged surface: 217.106  Volume: 308.125
  Hydrophobic surface: 399.916  Hydrophilic surface: 185.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.