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PUBCHEM-ZINC06415638

 MMsINC code: MMs03716687
Type: Neutral
Formula: C14H18ClN3O2S2
SMILES:   Clc1ccccc1CS(=O)(=O)Nc1sc(nn1)CCCCC
InChI:   InChI=1/C14H18ClN3O2S2/c1-2-3-4-9-13-16-17-14(21-13)18-22(19,20)10-11-7-5-6-8-12(11)15/h5-8H,2-4,9-10H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=20.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.902 g/mol  logS: -5.40298  SlogP: 4.13247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027757  Sterimol/B1: 3.45098  Sterimol/B2: 3.5259  Sterimol/B3: 3.98168
  Sterimol/B4: 5.2719  Sterimol/L: 19.5056 
 
 Surface and Volume Properties
  Accessible surface: 600.738  Positive charged surface: 327.281  Negative charged surface: 273.456  Volume: 310.875
  Hydrophobic surface: 467.815  Hydrophilic surface: 132.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.