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COMGENEX-ZINC04572622

 MMsINC code: MMs01147811
Type: Neutral
Formula: C16H27N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)(C)C)CCCOC)C
InChI:   InChI=1/C16H27N3O3S/c1-12-11-23-15(17-12)18-13(20)10-19(7-6-8-22-5)14(21)9-16(2,3)4/h11H,6-10H2,1-5H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=75.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.476 g/mol  logS: -3.53751  SlogP: 2.69132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796189  Sterimol/B1: 2.92385  Sterimol/B2: 4.05464  Sterimol/B3: 4.5528
  Sterimol/B4: 9.00476  Sterimol/L: 17.3775 
 
 Surface and Volume Properties
  Accessible surface: 643.107  Positive charged surface: 459.534  Negative charged surface: 183.573  Volume: 337.125
  Hydrophobic surface: 505.643  Hydrophilic surface: 137.464
 
 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.