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PUBCHEM-ZINC06603870

 MMsINC code: MMs03817307
Type: Neutral
Formula: C16H28N4OS
SMILES:   s1cc(nc1C(N)CC)C(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C16H28N4OS/c1-6-11(17)14-19-12(9-22-14)13(21)18-10-7-15(2,3)20-16(4,5)8-10/h9-11,20H,6-8,17H2,1-5H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.493 g/mol  logS: -2.20744  SlogP: 2.6874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783802  Sterimol/B1: 3.40628  Sterimol/B2: 3.97563  Sterimol/B3: 4.00556
  Sterimol/B4: 6.39044  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 597.097  Positive charged surface: 401.87  Negative charged surface: 195.228  Volume: 328.75
  Hydrophobic surface: 404.421  Hydrophilic surface: 192.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03817308
PUBCHEM-ZINC06603870