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COMGENEX-ZINC04513282

 MMsINC code: MMs01143794
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CC=C
InChI:   InChI=1/C17H27N3O2S/c1-6-8-20(12-14(21)19-16-18-7-9-23-16)15(22)10-13(2)11-17(3,4)5/h6-7,9,13H,1,8,10-12H2,2-5H3,(H,18,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.9216  SlogP: 3.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647424  Sterimol/B1: 3.0495  Sterimol/B2: 3.22948  Sterimol/B3: 3.76963
  Sterimol/B4: 8.86223  Sterimol/L: 17.8686 
 
 Surface and Volume Properties
  Accessible surface: 620.087  Positive charged surface: 401.202  Negative charged surface: 218.885  Volume: 341.875
  Hydrophobic surface: 413.74  Hydrophilic surface: 206.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.