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PUBCHEM-ZINC04511259

 MMsINC code: MMs03126956
Type: Neutral
Formula: C13H20ClN3O2S
SMILES:   ClC(C(=O)N(CCC(C)C)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H20ClN3O2S/c1-9(2)4-6-17(12(19)10(3)14)8-11(18)16-13-15-5-7-20-13/h5,7,9-10H,4,6,8H2,1-3H3,(H,15,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=89.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.841 g/mol  logS: -3.77683  SlogP: 3.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848154  Sterimol/B1: 2.26799  Sterimol/B2: 2.98893  Sterimol/B3: 4.00766
  Sterimol/B4: 8.83021  Sterimol/L: 15.7168 
 
 Surface and Volume Properties
  Accessible surface: 542.584  Positive charged surface: 335.892  Negative charged surface: 206.692  Volume: 290.625
  Hydrophobic surface: 356.022  Hydrophilic surface: 186.562
 
 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.