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ASINEX-ZINC04888818

 MMsINC code: MMs00395260
Type: Neutral
Formula: C18H18ClN3OS2
SMILES:   Clc1ccccc1NC(=O)CSc1nc(nc2sc(C)c(c12)CC)C
InChI:   InChI=1/C18H18ClN3OS2/c1-4-12-10(2)25-18-16(12)17(20-11(3)21-18)24-9-15(23)22-14-8-6-5-7-13(14)19/h5-8H,4,9H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=91.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.947 g/mol  logS: -7.59742  SlogP: 5.25471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266528  Sterimol/B1: 2.11319  Sterimol/B2: 2.3645  Sterimol/B3: 4.11084
  Sterimol/B4: 9.2961  Sterimol/L: 17.6093 
 
 Surface and Volume Properties
  Accessible surface: 641.954  Positive charged surface: 345.661  Negative charged surface: 291.721  Volume: 350.375
  Hydrophobic surface: 530.128  Hydrophilic surface: 111.826
 
 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.