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ASINEX-ZINC04966403

 MMsINC code: MMs00415157
Type: Ionized
Formula: C17H22N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NCC=C)cccc2
InChI:   InChI=1/C17H21N3OS/c1-2-9-18-16(21)12-20-10-7-13(8-11-20)17-19-14-5-3-4-6-15(14)22-17/h2-6,13H,1,7-12H2,(H,18,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -2.90608  SlogP: 1.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387901  Sterimol/B1: 3.32932  Sterimol/B2: 3.54726  Sterimol/B3: 3.55381
  Sterimol/B4: 4.56302  Sterimol/L: 20.7765 
 
 Surface and Volume Properties
  Accessible surface: 602.471  Positive charged surface: 402.67  Negative charged surface: 199.801  Volume: 315.625
  Hydrophobic surface: 457.982  Hydrophilic surface: 144.489
 
 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:


MMs00415156
ASINEX-ZINC04966403