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


CHEMBRIDGE-ZINC02879408

 MMsINC code: MMs00732969
Type: Neutral
Formula: C20H17N2S+
SMILES:   S(C(c1ccccc1)c1[nH+]c2c([nH]1)cccc2)c1ccccc1
InChI:   InChI=1/C20H16N2S/c1-3-9-15(10-4-1)19(23-16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)22-20/h1-14,19H,(H,21,22)/p+1/t19-/m0/s1

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)=68.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -6.16921  SlogP: 4.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866403  Sterimol/B1: 2.51589  Sterimol/B2: 3.30228  Sterimol/B3: 3.43008
  Sterimol/B4: 8.61286  Sterimol/L: 15.9898 
 
 Surface and Volume Properties
  Accessible surface: 565.912  Positive charged surface: 334.565  Negative charged surface: 231.347  Volume: 319.625
  Hydrophobic surface: 490.886  Hydrophilic surface: 75.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00732970
CHEMBRIDGE-ZINC02879408