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COMGENEX-ZINC06838042

 MMsINC code: MMs01216172
Type: Neutral
Formula: C22H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CCCCC)C(C)(C)C)C(OC)=O
InChI:   InChI=1/C22H30N2O3S/c1-6-7-8-9-16-10-12-17(13-11-16)20(25)24(22(2,3)4)14-19-23-18(15-28-19)21(26)27-5/h10-13,15H,6-9,14H2,1-5H3

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Potential Energy
Epot(MMFF94)=258.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -5.94545  SlogP: 5.36967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100684  Sterimol/B1: 3.59701  Sterimol/B2: 4.30657  Sterimol/B3: 5.76227
  Sterimol/B4: 6.20718  Sterimol/L: 20.2649 
 
 Surface and Volume Properties
  Accessible surface: 693.421  Positive charged surface: 463.503  Negative charged surface: 229.918  Volume: 395.75
  Hydrophobic surface: 548.23  Hydrophilic surface: 145.191
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.