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ENAMINE-ZINC02634177

 MMsINC code: MMs01264373
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)CC)c1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-3-15-6-8-16(9-7-15)18(24)13-26-20-21-19(22-23-20)12-25-17-10-4-14(2)5-11-17/h4-11H,3,12-13H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=89.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.81893  SlogP: 4.49589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335771  Sterimol/B1: 2.40862  Sterimol/B2: 3.29311  Sterimol/B3: 4.18351
  Sterimol/B4: 10.2298  Sterimol/L: 18.8477 
 
 Surface and Volume Properties
  Accessible surface: 683.397  Positive charged surface: 405.431  Negative charged surface: 277.965  Volume: 356.625
  Hydrophobic surface: 491.656  Hydrophilic surface: 191.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.