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COMGENEX-ZINC04568918

 MMsINC code: MMs01146951
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CC)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C20H27N3O2S/c1-6-15-7-9-16(10-8-15)20(25)23(14(4)5)11-18-22-17(12-26-18)19(24)21-13(2)3/h7-10,12-14H,6,11H2,1-5H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=82.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.4914  SlogP: 4.16087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967131  Sterimol/B1: 2.51468  Sterimol/B2: 4.5457  Sterimol/B3: 4.79483
  Sterimol/B4: 7.62028  Sterimol/L: 18.1676 
 
 Surface and Volume Properties
  Accessible surface: 656.714  Positive charged surface: 405.785  Negative charged surface: 250.929  Volume: 370.875
  Hydrophobic surface: 494.801  Hydrophilic surface: 161.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.