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ENAMINE-ZINC02618641

 MMsINC code: MMs01253947
Type: Neutral
Formula: C16H14Cl2N4OS2
SMILES:   Clc1cc(Cl)c(nc1C)NC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C16H14Cl2N4OS2/c1-3-9-4-10-15(19-7-20-16(10)25-9)24-6-13(23)22-14-12(18)5-11(17)8(2)21-14/h4-5,7H,3,6H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=67.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.353 g/mol  logS: -7.23201  SlogP: 4.99469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130525  Sterimol/B1: 2.03566  Sterimol/B2: 2.53964  Sterimol/B3: 3.42531
  Sterimol/B4: 8.45023  Sterimol/L: 18.5797 
 
 Surface and Volume Properties
  Accessible surface: 644.287  Positive charged surface: 331.951  Negative charged surface: 306.598  Volume: 343.5
  Hydrophobic surface: 472.756  Hydrophilic surface: 171.531
 
 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.