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ENAMINE-ZINC04880804

 MMsINC code: MMs01561624
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S1CC(N=C1Nc1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OC)cc1)CC
InChI:   InChI=1/C22H24N2O3S/c1-4-17-14-28-22(23-17)24-18-9-7-16(8-10-18)19(25)11-5-15-6-12-20(26-2)21(13-15)27-3/h5-13,17H,4,14H2,1-3H3,(H,23,24)/b11-5+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=126.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.08679  SlogP: 4.8932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0143597  Sterimol/B1: 2.19825  Sterimol/B2: 4.0863  Sterimol/B3: 4.92799
  Sterimol/B4: 5.47004  Sterimol/L: 22.0936 
 
 Surface and Volume Properties
  Accessible surface: 704.049  Positive charged surface: 477.938  Negative charged surface: 226.111  Volume: 383.125
  Hydrophobic surface: 562.156  Hydrophilic surface: 141.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.