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IBS-ZINC02264789

 MMsINC code: MMs01818601
Type: Neutral
Formula: C20H23N3S2
SMILES:   s1cccc1-c1nnc(SCc2ccc(cc2)C(C)(C)C)n1CC=C
InChI:   InChI=1/C20H23N3S2/c1-5-12-23-18(17-7-6-13-24-17)21-22-19(23)25-14-15-8-10-16(11-9-15)20(2,3)4/h5-11,13H,1,12,14H2,2-4H3

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Potential Energy
Epot(MMFF94)=84.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.557 g/mol  logS: -8.09245  SlogP: 6.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386219  Sterimol/B1: 3.17811  Sterimol/B2: 3.45856  Sterimol/B3: 3.94475
  Sterimol/B4: 6.45418  Sterimol/L: 20.0254 
 
 Surface and Volume Properties
  Accessible surface: 645.117  Positive charged surface: 369.103  Negative charged surface: 276.014  Volume: 364.625
  Hydrophobic surface: 472.453  Hydrophilic surface: 172.664
 
 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.