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COMGENEX-ZINC05096042

 MMsINC code: MMs01174169
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C1=NC(C)=C(Cc2ccccc2)C(=O)N1C
InChI:   InChI=1/C22H22N2O3S/c1-15-19(13-16-7-5-4-6-8-16)20(25)24(2)22(23-15)28-14-17-9-11-18(12-10-17)21(26)27-3/h4-12H,13-14H2,1-3H3

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Potential Energy
Epot(MMFF94)=62.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.9032  SlogP: 4.31747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728959  Sterimol/B1: 2.16206  Sterimol/B2: 3.28131  Sterimol/B3: 6.41226
  Sterimol/B4: 6.99856  Sterimol/L: 20.1227 
 
 Surface and Volume Properties
  Accessible surface: 674.301  Positive charged surface: 445.782  Negative charged surface: 228.519  Volume: 377.625
  Hydrophobic surface: 574.862  Hydrophilic surface: 99.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.