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COMGENEX-ZINC04915743

 MMsINC code: MMs01168056
Type: Neutral
Formula: C22H30N2O4S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)CCCOCC)C(OC)=O
InChI:   InChI=1/C22H30N2O4S/c1-6-28-13-7-12-24(14-19-23-18(15-29-19)21(26)27-5)20(25)16-8-10-17(11-9-16)22(2,3)4/h8-11,15H,6-7,12-14H2,1-5H3

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Potential Energy
Epot(MMFF94)=130.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.558 g/mol  logS: -5.12022  SlogP: 4.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669793  Sterimol/B1: 2.33156  Sterimol/B2: 3.32398  Sterimol/B3: 4.23408
  Sterimol/B4: 11.9669  Sterimol/L: 17.223 
 
 Surface and Volume Properties
  Accessible surface: 746.834  Positive charged surface: 507.378  Negative charged surface: 239.456  Volume: 412.25
  Hydrophobic surface: 582.401  Hydrophilic surface: 164.433
 
 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.