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PUBCHEM-ZINC05984864

 MMsINC code: MMs03477258
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5095 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: 0.117537  Sterimol/B1: 1.969  Sterimol/B2: 3.05124  Sterimol/B3: 4.26465
  Sterimol/B4: 9.09953  Sterimol/L: 14.1263 
 
 Surface and Volume Properties
  Accessible surface: 607.499  Positive charged surface: 456.098  Negative charged surface: 151.401  Volume: 342.25
  Hydrophobic surface: 482.739  Hydrophilic surface: 124.76
 
 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:


MMs03477257
PUBCHEM-ZINC05984864