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PUBCHEM-ZINC00422580

 MMsINC code: MMs02681046
Type: Ionized
Formula: C17H25N4OS+
SMILES:   S(CC[NH+]1CCCCC1)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C17H24N4OS/c1-2-21-16(14-6-8-15(22)9-7-14)18-19-17(21)23-13-12-20-10-4-3-5-11-20/h6-9,22H,2-5,10-13H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.48 g/mol  logS: -4.7791  SlogP: 2.0979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340308  Sterimol/B1: 2.33202  Sterimol/B2: 3.29242  Sterimol/B3: 3.54763
  Sterimol/B4: 7.00594  Sterimol/L: 19.574 
 
 Surface and Volume Properties
  Accessible surface: 614.183  Positive charged surface: 431.144  Negative charged surface: 183.039  Volume: 332.625
  Hydrophobic surface: 453.097  Hydrophilic surface: 161.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02681045
PUBCHEM-ZINC00422580