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PUBCHEM-ZINC04873397

 MMsINC code: MMs03180391
Type: Neutral
Formula: C14H22ClN3O2S
SMILES:   ClCCCC(=O)N(CCC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C14H22ClN3O2S/c1-11(2)5-8-18(13(20)4-3-6-15)10-12(19)17-14-16-7-9-21-14/h7,9,11H,3-6,8,10H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=45.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.868 g/mol  logS: -3.53331  SlogP: 2.9753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100451  Sterimol/B1: 2.15384  Sterimol/B2: 3.34714  Sterimol/B3: 4.19427
  Sterimol/B4: 10.891  Sterimol/L: 15.2458 
 
 Surface and Volume Properties
  Accessible surface: 598.427  Positive charged surface: 371.071  Negative charged surface: 227.356  Volume: 309.625
  Hydrophobic surface: 389.074  Hydrophilic surface: 209.353
 
 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: no related molecules available.