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


CHEMBRIDGE-ZINC00433076

 MMsINC code: MMs00613325
Type: Neutral
Formula: C18H17N2S+
SMILES:   S1c2cc(ccc2-n2cc([nH+]c12)-c1ccc(cc1)CC)C
InChI:   InChI=1/C18H16N2S/c1-3-13-5-7-14(8-6-13)15-11-20-16-9-4-12(2)10-17(16)21-18(20)19-15/h4-11H,3H2,1-2H3/p+1

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)=58.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.414 g/mol  logS: -6.74661  SlogP: 4.29379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171835  Sterimol/B1: 2.34761  Sterimol/B2: 3.11148  Sterimol/B3: 3.81186
  Sterimol/B4: 5.56083  Sterimol/L: 18.5872 
 
 Surface and Volume Properties
  Accessible surface: 555.484  Positive charged surface: 340.146  Negative charged surface: 215.338  Volume: 294.625
  Hydrophobic surface: 470.859  Hydrophilic surface: 84.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00613326
CHEMBRIDGE-ZINC00433076