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COMGENEX-ZINC00961103

 MMsINC code: MMs01127936
Type: Neutral
Formula: C21H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccccc1C)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C21H29N3O2S/c1-14(2)10-22-20(25)18-13-27-19(23-18)12-24(11-15(3)4)21(26)17-9-7-6-8-16(17)5/h6-9,13-15H,10-12H2,1-5H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=77.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -4.12884  SlogP: 4.40212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841214  Sterimol/B1: 2.1512  Sterimol/B2: 4.02853  Sterimol/B3: 6.5558
  Sterimol/B4: 8.41791  Sterimol/L: 16.9134 
 
 Surface and Volume Properties
  Accessible surface: 670.377  Positive charged surface: 437.515  Negative charged surface: 232.861  Volume: 391.75
  Hydrophobic surface: 523.211  Hydrophilic surface: 147.166
 
 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.