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COMGENEX-ZINC04798576

 MMsINC code: MMs01162690
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(Cc1cc(OC)ccc1)C1=NC(C)=C(Cc2ccc(OC)cc2)C(=O)N1C
InChI:   InChI=1/C22H24N2O3S/c1-15-20(13-16-8-10-18(26-3)11-9-16)21(25)24(2)22(23-15)28-14-17-6-5-7-19(12-17)27-4/h5-12H,13-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=73.3023 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: 0.0968962  Sterimol/B1: 2.03912  Sterimol/B2: 2.46366  Sterimol/B3: 7.32994
  Sterimol/B4: 7.53846  Sterimol/L: 19.1564 
 
 Surface and Volume Properties
  Accessible surface: 679.018  Positive charged surface: 486.209  Negative charged surface: 192.809  Volume: 385.375
  Hydrophobic surface: 598.911  Hydrophilic surface: 80.107
 
 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.