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ASINEX-ZINC00134120

 MMsINC code: MMs00080767
Type: Neutral
Formula: C12H10Cl2N2OS
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)NC(=O)C
InChI:   InChI=1/C12H10Cl2N2OS/c1-7(17)16-12-15-6-9(18-12)5-8-3-2-4-10(13)11(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=47.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.197 g/mol  logS: -4.49013  SlogP: 3.99907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112949  Sterimol/B1: 3.49293  Sterimol/B2: 3.66375  Sterimol/B3: 4.82764
  Sterimol/B4: 4.94501  Sterimol/L: 14.2952 
 
 Surface and Volume Properties
  Accessible surface: 488.304  Positive charged surface: 233.915  Negative charged surface: 254.388  Volume: 249.125
  Hydrophobic surface: 409.947  Hydrophilic surface: 78.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.