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PUBCHEM-ZINC05984594

 MMsINC code: MMs03477004
Type: Ionized
Formula: C17H29N4OS+
SMILES:   s1cc(nc1C(N)CC)C(=O)N1CCC([NH+]2CCCCC2)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/p+1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.512 g/mol  logS: -1.65332  SlogP: 1.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447173  Sterimol/B1: 2.2969  Sterimol/B2: 3.33608  Sterimol/B3: 3.68246
  Sterimol/B4: 8.33681  Sterimol/L: 16.9718 
 
 Surface and Volume Properties
  Accessible surface: 612.505  Positive charged surface: 458.232  Negative charged surface: 154.274  Volume: 339.5
  Hydrophobic surface: 488.032  Hydrophilic surface: 124.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03477003
PUBCHEM-ZINC05984594