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ASINEX-ZINC03019076

 MMsINC code: MMs00283684
Type: Neutral
Formula: C12H14Cl4N4OS
SMILES:   Clc1ccc(nc1)NC(=S)NC(NC(=O)CCC)C(Cl)(Cl)Cl
InChI:   InChI=1/C12H14Cl4N4OS/c1-2-3-9(21)19-10(12(14,15)16)20-11(22)18-8-5-4-7(13)6-17-8/h4-6,10H,2-3H2,1H3,(H,19,21)(H2,17,18,20,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.6987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.149 g/mol  logS: -5.61765  SlogP: 4.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788912  Sterimol/B1: 2.48449  Sterimol/B2: 3.02887  Sterimol/B3: 4.1963
  Sterimol/B4: 8.72938  Sterimol/L: 16.1957 
 
 Surface and Volume Properties
  Accessible surface: 600.619  Positive charged surface: 260.871  Negative charged surface: 339.749  Volume: 320.125
  Hydrophobic surface: 317.186  Hydrophilic surface: 283.433
 
 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.