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ASINEX-ZINC00179074

 MMsINC code: MMs00085774
Type: Neutral
Formula: C12H8Cl2N4OS
SMILES:   Clc1cnn(C)c1C(=O)Nc1sc2cc(Cl)ccc2n1
InChI:   InChI=1/C12H8Cl2N4OS/c1-18-10(7(14)5-15-18)11(19)17-12-16-8-3-2-6(13)4-9(8)20-12/h2-5H,1H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=35.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.195 g/mol  logS: -4.59327  SlogP: 3.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680753  Sterimol/B1: 2.16137  Sterimol/B2: 2.58468  Sterimol/B3: 4.43096
  Sterimol/B4: 6.9242  Sterimol/L: 16.3819 
 
 Surface and Volume Properties
  Accessible surface: 514.385  Positive charged surface: 241.567  Negative charged surface: 272.819  Volume: 258.5
  Hydrophobic surface: 422.126  Hydrophilic surface: 92.259
 
 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.