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CHEMBRIDGE-ZINC02171487

MMsINC code: MMs00703374

Type: Neutral
Formula: C20H18N2S3
SMILES:   s1c(SC\C=C\c2ccccc2)nnc1SC\C=C\c1ccccc1
InChI:   InChI=1/C20H18N2S3/c1-3-9-17(10-4-1)13-7-15-23-19-21-22-20(25-19)24-16-8-14-18-11-5-2-6-12-18/h1-14H,15-16H2/b13-7+,14-8+

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Potential Energy
Epot(MMFF94)=60.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.576 g/mol  logS: -8.51507  SlogP: 6.1491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132473  Sterimol/B1: 2.72543  Sterimol/B2: 3.55826  Sterimol/B3: 3.69335
  Sterimol/B4: 4.91169  Sterimol/L: 25.4649 
 
 Surface and Volume Properties
  Accessible surface: 704.945  Positive charged surface: 329.007  Negative charged surface: 375.938  Volume: 363.375
  Hydrophobic surface: 553.91  Hydrophilic surface: 151.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.