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IBS-ZINC02452290

 MMsINC code: MMs01868621
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)COc1ccc(cc1)C
InChI:   InChI=1/C20H21N3O2S/c1-3-23-19(13-25-17-11-9-15(2)10-12-17)21-22-20(23)26-14-18(24)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=73.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.05101  SlogP: 4.69322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285844  Sterimol/B1: 2.39985  Sterimol/B2: 2.83548  Sterimol/B3: 4.01137
  Sterimol/B4: 7.77605  Sterimol/L: 21.8465 
 
 Surface and Volume Properties
  Accessible surface: 668.059  Positive charged surface: 378.694  Negative charged surface: 289.365  Volume: 356.375
  Hydrophobic surface: 531.167  Hydrophilic surface: 136.892
 
 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.