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PUBCHEM-ZINC04491085

 MMsINC code: MMs03126046
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)(C)C)CCC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-12(2)6-8-19(14(21)10-16(3,4)5)11-13(20)18-15-17-7-9-22-15/h7,9,12H,6,8,10-11H2,1-5H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=72.8196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.43913  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116238  Sterimol/B1: 2.26795  Sterimol/B2: 2.73833  Sterimol/B3: 4.49173
  Sterimol/B4: 10.369  Sterimol/L: 15.2576 
 
 Surface and Volume Properties
  Accessible surface: 603.85  Positive charged surface: 411.975  Negative charged surface: 191.875  Volume: 328.125
  Hydrophobic surface: 432.387  Hydrophilic surface: 171.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.