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ASINEX-ZINC00881264

 MMsINC code: MMs00205889
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)ccc1OC)c1nc2c(cc1C)cc(cc2C)C
InChI:   InChI=1/C22H24N2O3S/c1-13-8-14(2)21-16(9-13)10-15(3)22(24-21)28-12-20(25)23-18-11-17(26-4)6-7-19(18)27-5/h6-11H,12H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=118.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.19813  SlogP: 4.90806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189515  Sterimol/B1: 2.56379  Sterimol/B2: 3.6914  Sterimol/B3: 4.64527
  Sterimol/B4: 7.34167  Sterimol/L: 19.9197 
 
 Surface and Volume Properties
  Accessible surface: 699.188  Positive charged surface: 476.541  Negative charged surface: 217.337  Volume: 384.25
  Hydrophobic surface: 601.937  Hydrophilic surface: 97.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.