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COMGENEX-ZINC04589118

 MMsINC code: MMs01149961
Type: Neutral
Formula: C21H28N2O4S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)CCOC)C(OCC)=O
InChI:   InChI=1/C21H28N2O4S/c1-6-27-20(25)17-14-28-18(22-17)13-23(11-12-26-5)19(24)15-7-9-16(10-8-15)21(2,3)4/h7-10,14H,6,11-13H2,1-5H3

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Potential Energy
Epot(MMFF94)=115.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.531 g/mol  logS: -4.91845  SlogP: 4.1725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711563  Sterimol/B1: 2.94089  Sterimol/B2: 4.61196  Sterimol/B3: 4.61479
  Sterimol/B4: 8.41972  Sterimol/L: 15.8979 
 
 Surface and Volume Properties
  Accessible surface: 655.846  Positive charged surface: 456.594  Negative charged surface: 199.252  Volume: 395.5
  Hydrophobic surface: 524.299  Hydrophilic surface: 131.547
 
 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.