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ASINEX-ZINC00888484

 MMsINC code: MMs00208900
Type: Neutral
Formula: C18H16ClN3OS2
SMILES:   Clc1ccc(NC(=O)CSc2ncnc3sc4CCCCc4c23)cc1
InChI:   InChI=1/C18H16ClN3OS2/c19-11-5-7-12(8-6-11)22-15(23)9-24-17-16-13-3-1-2-4-14(13)25-18(16)21-10-20-17/h5-8,10H,1-4,9H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=77.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -7.70486  SlogP: 4.95424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206355  Sterimol/B1: 2.12884  Sterimol/B2: 3.75611  Sterimol/B3: 3.83728
  Sterimol/B4: 7.45755  Sterimol/L: 18.5023 
 
 Surface and Volume Properties
  Accessible surface: 618.624  Positive charged surface: 355.625  Negative charged surface: 258.117  Volume: 338.25
  Hydrophobic surface: 489.221  Hydrophilic surface: 129.403
 
 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.