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IBS-ZINC02195246

 MMsINC code: MMs01798639
Type: Neutral
Formula: C17H17ClN4O2S2
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2C)-c2sccc2)cc1C
InChI:   InChI=1/C17H17ClN4O2S2/c1-10-7-12(13(24-3)8-11(10)18)19-15(23)9-26-17-21-20-16(22(17)2)14-5-4-6-25-14/h4-8H,9H2,1-3H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=89.9287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.934 g/mol  logS: -6.75031  SlogP: 4.60402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130894  Sterimol/B1: 2.0521  Sterimol/B2: 2.54334  Sterimol/B3: 3.77179
  Sterimol/B4: 8.8625  Sterimol/L: 21.2174 
 
 Surface and Volume Properties
  Accessible surface: 655.72  Positive charged surface: 375.059  Negative charged surface: 280.661  Volume: 353.5
  Hydrophobic surface: 538.393  Hydrophilic surface: 117.327
 
 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.