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PUBCHEM-ZINC06778980

 MMsINC code: MMs03859002
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1CN(CCC)C(=O)NC(C)(C)C)C(=O)NCCC
InChI:   InChI=1/C16H28N4O2S/c1-6-8-17-14(21)12-11-23-13(18-12)10-20(9-7-2)15(22)19-16(3,4)5/h11H,6-10H2,1-5H3,(H,17,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=18.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -2.30633  SlogP: 3.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708718  Sterimol/B1: 3.38267  Sterimol/B2: 3.93896  Sterimol/B3: 4.55598
  Sterimol/B4: 7.37465  Sterimol/L: 16.97 
 
 Surface and Volume Properties
  Accessible surface: 640.796  Positive charged surface: 432.795  Negative charged surface: 208.001  Volume: 341.125
  Hydrophobic surface: 475.273  Hydrophilic surface: 165.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.