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PUBCHEM-ZINC05165654

 MMsINC code: MMs03218698
Type: Neutral
Formula: C12H14Cl4N4OS
SMILES:   Clc1ccc(nc1)NC(=S)NC(NC(=O)C(C)C)C(Cl)(Cl)Cl
InChI:   InChI=1/C12H14Cl4N4OS/c1-6(2)9(21)19-10(12(14,15)16)20-11(22)18-8-4-3-7(13)5-17-8/h3-6,10H,1-2H3,(H,19,21)(H2,17,18,20,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.149 g/mol  logS: -5.3042  SlogP: 3.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07681  Sterimol/B1: 2.01879  Sterimol/B2: 3.34172  Sterimol/B3: 3.98638
  Sterimol/B4: 8.47366  Sterimol/L: 16.1259 
 
 Surface and Volume Properties
  Accessible surface: 589.83  Positive charged surface: 247.29  Negative charged surface: 342.54  Volume: 319.125
  Hydrophobic surface: 301.875  Hydrophilic surface: 287.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.