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ENAMINE-ZINC05577168

 MMsINC code: MMs01624664
Type: Neutral
Formula: C20H13N3S3
SMILES:   s1cc(nc1/C(=C/c1ccccc1)/C#N)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C20H13N3S3/c21-11-15(10-14-6-2-1-3-7-14)19-22-16(12-24-19)13-25-20-23-17-8-4-5-9-18(17)26-20/h1-10,12H,13H2/b15-10+

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Potential Energy
Epot(MMFF94)=88.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.543 g/mol  logS: -6.94964  SlogP: 6.37568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028538  Sterimol/B1: 2.9469  Sterimol/B2: 3.92355  Sterimol/B3: 3.94748
  Sterimol/B4: 6.40359  Sterimol/L: 21.2715 
 
 Surface and Volume Properties
  Accessible surface: 650.115  Positive charged surface: 294.498  Negative charged surface: 355.617  Volume: 351.875
  Hydrophobic surface: 501.239  Hydrophilic surface: 148.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.