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ENAMINE-ZINC02624664

 MMsINC code: MMs01257843
Type: Neutral
Formula: C16H13Cl2N3OS2
SMILES:   Clc1cccc(Cl)c1NC(=O)CSc1ncnc2sc(cc12)CC
InChI:   InChI=1/C16H13Cl2N3OS2/c1-2-9-6-10-15(19-8-20-16(10)24-9)23-7-13(22)21-14-11(17)4-3-5-12(14)18/h3-6,8H,2,7H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=81.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.338 g/mol  logS: -7.8655  SlogP: 5.29127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468941  Sterimol/B1: 2.37324  Sterimol/B2: 4.09387  Sterimol/B3: 5.35909
  Sterimol/B4: 8.26975  Sterimol/L: 17.5485 
 
 Surface and Volume Properties
  Accessible surface: 619.802  Positive charged surface: 300.006  Negative charged surface: 314.332  Volume: 328.25
  Hydrophobic surface: 462.464  Hydrophilic surface: 157.338
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.