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IFLAB-ZINC04248814

 MMsINC code: MMs02029476
Type: Neutral
Formula: C19H15ClN4OS2
SMILES:   Clc1ccc(cc1)Cn1ccnc1SCC(=O)Nc1sc2c(n1)cccc2
InChI:   InChI=1/C19H15ClN4OS2/c20-14-7-5-13(6-8-14)11-24-10-9-21-19(24)26-12-17(25)23-18-22-15-3-1-2-4-16(15)27-18/h1-10H,11-12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=67.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.941 g/mol  logS: -7.29172  SlogP: 5.1917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305785  Sterimol/B1: 3.7518  Sterimol/B2: 4.05499  Sterimol/B3: 5.99502
  Sterimol/B4: 6.1096  Sterimol/L: 19.4265 
 
 Surface and Volume Properties
  Accessible surface: 665.833  Positive charged surface: 357.719  Negative charged surface: 308.113  Volume: 360.25
  Hydrophobic surface: 522.445  Hydrophilic surface: 143.388
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.