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ASINEX-ZINC04488362

 MMsINC code: MMs00342024
Type: Neutral
Formula: C15H12ClN3OS2
SMILES:   Clc1ccccc1NC(=O)CSc1ncnc2sc(cc12)C
InChI:   InChI=1/C15H12ClN3OS2/c1-9-6-10-14(17-8-18-15(10)22-9)21-7-13(20)19-12-5-3-2-4-11(12)16/h2-6,8H,7H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=71.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.866 g/mol  logS: -6.92944  SlogP: 4.38392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137639  Sterimol/B1: 2.29114  Sterimol/B2: 2.85216  Sterimol/B3: 2.99003
  Sterimol/B4: 7.9034  Sterimol/L: 17.5976 
 
 Surface and Volume Properties
  Accessible surface: 568.665  Positive charged surface: 285.177  Negative charged surface: 277.621  Volume: 297.125
  Hydrophobic surface: 433.627  Hydrophilic surface: 135.038
 
 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.