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ASINEX-ZINC00648854

 MMsINC code: MMs00145326
Type: Neutral
Formula: C19H18ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc4CCCCc4c23)ccc1C
InChI:   InChI=1/C19H18ClN3OS2/c1-11-6-7-12(8-14(11)20)23-16(24)9-25-18-17-13-4-2-3-5-15(13)26-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=82.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.958 g/mol  logS: -7.86533  SlogP: 5.26266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187662  Sterimol/B1: 2.69127  Sterimol/B2: 3.23936  Sterimol/B3: 3.52513
  Sterimol/B4: 8.12996  Sterimol/L: 18.5422 
 
 Surface and Volume Properties
  Accessible surface: 638.594  Positive charged surface: 384.614  Negative charged surface: 248.87  Volume: 355.125
  Hydrophobic surface: 509.631  Hydrophilic surface: 128.963
 
 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.