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ENAMINE-ZINC03327398

 MMsINC code: MMs01374267
Type: Neutral
Formula: C15H16ClN3OS2
SMILES:   Clc1ccc(NC(=S)c2sc(nc2C)N2CCOCC2)cc1
InChI:   InChI=1/C15H16ClN3OS2/c1-10-13(14(21)18-12-4-2-11(16)3-5-12)22-15(17-10)19-6-8-20-9-7-19/h2-5H,6-9H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=175.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.898 g/mol  logS: -5.48069  SlogP: 3.72912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306491  Sterimol/B1: 2.2151  Sterimol/B2: 3.0724  Sterimol/B3: 3.17326
  Sterimol/B4: 7.63705  Sterimol/L: 18.1047 
 
 Surface and Volume Properties
  Accessible surface: 563.41  Positive charged surface: 327.029  Negative charged surface: 236.381  Volume: 305.125
  Hydrophobic surface: 472.016  Hydrophilic surface: 91.394
 
 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.