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PUBCHEM-ZINC05984594

 MMsINC code: MMs03477003
Type: Neutral
Formula: C17H28N4OS
SMILES:   s1cc(nc1C(N)CC)C(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C17H28N4OS/c1-2-14(18)16-19-15(12-23-16)17(22)21-10-6-13(7-11-21)20-8-4-3-5-9-20/h12-14H,2-11,18H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.504 g/mol  logS: -1.67771  SlogP: 2.7389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464889  Sterimol/B1: 2.20512  Sterimol/B2: 3.06795  Sterimol/B3: 3.33115
  Sterimol/B4: 8.70032  Sterimol/L: 16.0924 
 
 Surface and Volume Properties
  Accessible surface: 596.488  Positive charged surface: 438.78  Negative charged surface: 157.709  Volume: 333.125
  Hydrophobic surface: 490.953  Hydrophilic surface: 105.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03477004
PUBCHEM-ZINC05984594