logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC03902594

 MMsINC code: MMs00293835
Type: Neutral
Formula: C18H16N3S+
SMILES:   S(C)c1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c([nH]1)cc(cc2)C
InChI:   InChI=1/C18H15N3S/c1-12-3-8-16-17(9-12)21-18(20-16)14(11-19)10-13-4-6-15(22-2)7-5-13/h3-10H,1-2H3,(H,20,21)/p+1/b14-10+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=47.0969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.74157  SlogP: 4.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292573  Sterimol/B1: 3.02081  Sterimol/B2: 3.89463  Sterimol/B3: 4.66965
  Sterimol/B4: 4.696  Sterimol/L: 19.6757 
 
 Surface and Volume Properties
  Accessible surface: 583.917  Positive charged surface: 328.296  Negative charged surface: 255.62  Volume: 306.5
  Hydrophobic surface: 418.88  Hydrophilic surface: 165.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00293836
ASINEX-ZINC03902594