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


IBS-ZINC00104931

 MMsINC code: MMs01730037
Type: Neutral
Formula: C21H20N3S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H19N3S/c1-24(2)17-12-10-16(11-13-17)21-22-19(15-7-4-3-5-8-15)20(23-21)18-9-6-14-25-18/h3-14H,1-2H3,(H,22,23)/p+1

Download   format file 
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)=75.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -6.99069  SlogP: 4.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334856  Sterimol/B1: 3.25105  Sterimol/B2: 3.86364  Sterimol/B3: 4.35383
  Sterimol/B4: 7.76289  Sterimol/L: 16.9017 
 
 Surface and Volume Properties
  Accessible surface: 627.398  Positive charged surface: 405.498  Negative charged surface: 221.9  Volume: 348.5
  Hydrophobic surface: 584.25  Hydrophilic surface: 43.148
 
 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


MMs01730038
IBS-ZINC00104931