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IBS-ZINC05500619

 MMsINC code: MMs01954102
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc(nn1)Cc1ccc(OC)cc1
InChI:   InChI=1/C17H13Cl2N3O2S/c1-24-12-5-2-10(3-6-12)8-15-21-22-17(25-15)20-16(23)13-7-4-11(18)9-14(13)19/h2-7,9H,8H2,1H3,(H,20,22,23)

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Potential Energy
Epot(MMFF94)=88.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -6.44679  SlogP: 4.69657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686547  Sterimol/B1: 2.13934  Sterimol/B2: 3.66741  Sterimol/B3: 5.01991
  Sterimol/B4: 7.15273  Sterimol/L: 19.6759 
 
 Surface and Volume Properties
  Accessible surface: 629.918  Positive charged surface: 302.652  Negative charged surface: 327.266  Volume: 330.375
  Hydrophobic surface: 541.798  Hydrophilic surface: 88.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.