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ENAMINE-ZINC05563088

 MMsINC code: MMs01623706
Type: Neutral
Formula: C18H13N3O2S3
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)CSc1ncnc2sccc12
InChI:   InChI=1/C18H13N3O2S3/c22-15(10-26-18-14-6-7-24-17(14)19-11-20-18)23-8-13-9-25-16(21-13)12-4-2-1-3-5-12/h1-7,9,11H,8,10H2

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Potential Energy
Epot(MMFF94)=72.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -7.76961  SlogP: 4.9167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00233502  Sterimol/B1: 2.37554  Sterimol/B2: 2.37622  Sterimol/B3: 3.57294
  Sterimol/B4: 5.41835  Sterimol/L: 22.5945 
 
 Surface and Volume Properties
  Accessible surface: 656.685  Positive charged surface: 329.46  Negative charged surface: 321.352  Volume: 344.875
  Hydrophobic surface: 503.729  Hydrophilic surface: 152.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.