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COMGENEX-ZINC00962028

 MMsINC code: MMs01128205
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C1CC1)C(OCC)=O
InChI:   InChI=1/C21H26N2O3S/c1-5-26-20(25)17-13-27-18(22-17)12-23(16-10-11-16)19(24)14-6-8-15(9-7-14)21(2,3)4/h6-9,13,16H,5,10-12H2,1-4H3

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Potential Energy
Epot(MMFF94)=154.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.32819  SlogP: 4.6885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124833  Sterimol/B1: 2.31845  Sterimol/B2: 2.48216  Sterimol/B3: 5.84672
  Sterimol/B4: 11.7617  Sterimol/L: 14.6811 
 
 Surface and Volume Properties
  Accessible surface: 668.605  Positive charged surface: 419.445  Negative charged surface: 249.16  Volume: 378.25
  Hydrophobic surface: 486.761  Hydrophilic surface: 181.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.