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PUBCHEM-ZINC05074111

 MMsINC code: MMs03197562
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)(C)C)CCC(C)C)C
InChI:   InChI=1/C16H27N3O2S/c1-11(2)7-8-19(14(21)16(4,5)6)9-13(20)18-15-17-12(3)10-22-15/h10-11H,7-9H2,1-6H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=104.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -3.6104  SlogP: 3.31082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888257  Sterimol/B1: 2.89095  Sterimol/B2: 3.85703  Sterimol/B3: 4.21923
  Sterimol/B4: 8.2725  Sterimol/L: 16.3471 
 
 Surface and Volume Properties
  Accessible surface: 596.68  Positive charged surface: 392.921  Negative charged surface: 203.76  Volume: 323.625
  Hydrophobic surface: 436.151  Hydrophilic surface: 160.529
 
 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.