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IBS-ZINC02395602

 MMsINC code: MMs01850139
Type: Neutral
Formula: C20H17N3S2
SMILES:   s1cccc1-c1nnc(SCc2c3c(ccc2)cccc3)n1CC=C
InChI:   InChI=1/C20H17N3S2/c1-2-12-23-19(18-11-6-13-24-18)21-22-20(23)25-14-16-9-5-8-15-7-3-4-10-17(15)16/h2-11,13H,1,12,14H2

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Potential Energy
Epot(MMFF94)=74.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.509 g/mol  logS: -7.95075  SlogP: 6.1709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776043  Sterimol/B1: 2.22788  Sterimol/B2: 2.49151  Sterimol/B3: 5.05278
  Sterimol/B4: 8.07637  Sterimol/L: 18.013 
 
 Surface and Volume Properties
  Accessible surface: 613.672  Positive charged surface: 309.317  Negative charged surface: 294.666  Volume: 345.375
  Hydrophobic surface: 500.224  Hydrophilic surface: 113.448
 
 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.