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CHEMBRIDGE-ZINC04737105

 MMsINC code: MMs00781292
Type: Ionized
Formula: C19H21N4OS+
SMILES:   s1c2c(nc1NC(=O)C[NH+]1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C19H20N4OS/c24-18(21-19-20-16-8-4-5-9-17(16)25-19)14-22-10-12-23(13-11-22)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.47 g/mol  logS: -4.61791  SlogP: 1.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411637  Sterimol/B1: 2.90026  Sterimol/B2: 3.15996  Sterimol/B3: 4.25441
  Sterimol/B4: 5.08606  Sterimol/L: 21.306 
 
 Surface and Volume Properties
  Accessible surface: 624.841  Positive charged surface: 403.066  Negative charged surface: 221.775  Volume: 341.625
  Hydrophobic surface: 512.856  Hydrophilic surface: 111.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00781291
CHEMBRIDGE-ZINC04737105