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COMGENEX-ZINC04346130

 MMsINC code: MMs01131524
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1cc(nc1CN(C(=O)COC)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C16H27N3O3S/c1-11(2)6-17-16(21)13-10-23-14(18-13)8-19(7-12(3)4)15(20)9-22-5/h10-12H,6-9H2,1-5H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=59.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -2.02966  SlogP: 2.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774155  Sterimol/B1: 2.14425  Sterimol/B2: 5.57079  Sterimol/B3: 5.63166
  Sterimol/B4: 6.63011  Sterimol/L: 17.1897 
 
 Surface and Volume Properties
  Accessible surface: 642.824  Positive charged surface: 448.264  Negative charged surface: 194.56  Volume: 340.875
  Hydrophobic surface: 479.376  Hydrophilic surface: 163.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.