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ENAMINE-ZINC03260616

 MMsINC code: MMs01336535
Type: Ionized
Formula: C18H20N3OS+
SMILES:   s1c2c(nc1C(=O)NCC([NH+](C)C)c1ccccc1)cccc2
InChI:   InChI=1/C18H19N3OS/c1-21(2)15(13-8-4-3-5-9-13)12-19-17(22)18-20-14-10-6-7-11-16(14)23-18/h3-11,15H,12H2,1-2H3,(H,19,22)/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.68934  SlogP: 2.0074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731371  Sterimol/B1: 2.33825  Sterimol/B2: 3.9016  Sterimol/B3: 4.02362
  Sterimol/B4: 6.62749  Sterimol/L: 18.4763 
 
 Surface and Volume Properties
  Accessible surface: 582.618  Positive charged surface: 361.055  Negative charged surface: 221.563  Volume: 325.375
  Hydrophobic surface: 473.473  Hydrophilic surface: 109.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01336534
ENAMINE-ZINC03260616