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ASINEX-ZINC04903626

 MMsINC code: MMs00399975
Type: Neutral
Formula: C14H8Cl2N2O2S
SMILES:   Clc1c(cccc1Cl)-c1oc(cc1)\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C14H8Cl2N2O2S/c15-9-3-1-2-8(12(9)16)10-5-4-7(20-10)6-11-13(19)18-14(17)21-11/h1-6H,(H2,17,18,19)/b11-6+

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Potential Energy
Epot(MMFF94)=49.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.202 g/mol  logS: -6.90675  SlogP: 4.39207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541029  Sterimol/B1: 2.24974  Sterimol/B2: 2.33257  Sterimol/B3: 4.93958
  Sterimol/B4: 7.2625  Sterimol/L: 15.693 
 
 Surface and Volume Properties
  Accessible surface: 517.803  Positive charged surface: 222.637  Negative charged surface: 295.166  Volume: 270.875
  Hydrophobic surface: 345.982  Hydrophilic surface: 171.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.