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CHEMDIV-ZINC02951292

 MMsINC code: MMs00897250
Type: Neutral
Formula: C23H20N2OS2
SMILES:   s1c-2c(c3c1N=C(SCc1ccccc1)N(CC)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C23H20N2OS2/c1-2-25-22(26)19-18-13-12-16-10-6-7-11-17(16)20(18)28-21(19)24-23(25)27-14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=55.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -8.12095  SlogP: 6.17664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385464  Sterimol/B1: 2.41414  Sterimol/B2: 2.50573  Sterimol/B3: 4.7462
  Sterimol/B4: 9.09149  Sterimol/L: 19.9487 
 
 Surface and Volume Properties
  Accessible surface: 664.372  Positive charged surface: 384.8  Negative charged surface: 279.572  Volume: 376.875
  Hydrophobic surface: 588.07  Hydrophilic surface: 76.302
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.