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PUBCHEM-ZINC04511277

 MMsINC code: MMs03126957
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-/m0/s1

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Potential Energy
Epot(MMFF94)=94.4942 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: 0.0791089  Sterimol/B1: 2.16053  Sterimol/B2: 3.31018  Sterimol/B3: 3.73282
  Sterimol/B4: 7.92553  Sterimol/L: 15.6719 
 
 Surface and Volume Properties
  Accessible surface: 542.97  Positive charged surface: 322.119  Negative charged surface: 220.851  Volume: 287.75
  Hydrophobic surface: 342.817  Hydrophilic surface: 200.153
 
 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.