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ENAMINE-ZINC03308178

 MMsINC code: MMs01362374
Type: Ionized
Formula: C19H22N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCC(CC1)C)-c1ccccc1
InChI:   InChI=1/C19H21N3OS/c1-13-7-9-22(10-8-13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3,(H,20,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -5.72571  SlogP: 2.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052275  Sterimol/B1: 2.15715  Sterimol/B2: 3.32028  Sterimol/B3: 4.52635
  Sterimol/B4: 5.87645  Sterimol/L: 18.4894 
 
 Surface and Volume Properties
  Accessible surface: 601.28  Positive charged surface: 394.814  Negative charged surface: 206.466  Volume: 332.5
  Hydrophobic surface: 493.771  Hydrophilic surface: 107.509
 
 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:


MMs01362373
ENAMINE-ZINC03308178