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COMGENEX-ZINC04923639

 MMsINC code: MMs01169443
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(Cc1ccc(OC)cc1)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C
InChI:   InChI=1/C22H24N2O3S/c1-15-20(13-17-6-5-7-19(12-17)27-4)21(25)24(2)22(23-15)28-14-16-8-10-18(26-3)11-9-16/h5-12H,13-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=74.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.62223  SlogP: 4.54807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964016  Sterimol/B1: 2.25439  Sterimol/B2: 3.19948  Sterimol/B3: 7.04592
  Sterimol/B4: 7.67296  Sterimol/L: 20.5288 
 
 Surface and Volume Properties
  Accessible surface: 679.286  Positive charged surface: 484.913  Negative charged surface: 194.373  Volume: 384.625
  Hydrophobic surface: 598.995  Hydrophilic surface: 80.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.