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IFLAB-ZINC04063474

 MMsINC code: MMs02011590
Type: Neutral
Formula: C13H7Cl2N3OS2
SMILES:   Clc1sc(Cl)cc1C(=O)Nc1scc(n1)-c1cccnc1
InChI:   InChI=1/C13H7Cl2N3OS2/c14-10-4-8(11(15)21-10)12(19)18-13-17-9(6-20-13)7-2-1-3-16-5-7/h1-6H,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=52.1487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.257 g/mol  logS: -5.70813  SlogP: 4.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.8282e-07  Sterimol/B1: 2.18384  Sterimol/B2: 2.18733  Sterimol/B3: 3.54732
  Sterimol/B4: 6.38845  Sterimol/L: 16.9871 
 
 Surface and Volume Properties
  Accessible surface: 538.05  Positive charged surface: 210.132  Negative charged surface: 327.919  Volume: 283.125
  Hydrophobic surface: 467.529  Hydrophilic surface: 70.521
 
 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.