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


CHEMBRIDGE-ZINC04843376

 MMsINC code: MMs00800808
Type: Neutral
Formula: C14H17N2S+
SMILES:   S(C)c1ccc(cc1)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C14H16N2S/c1-17-14-6-4-12(5-7-14)9-16-11-13-3-2-8-15-10-13/h2-8,10,16H,9,11H2,1H3/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)=35.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -2.63215  SlogP: 2.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087387  Sterimol/B1: 3.22202  Sterimol/B2: 3.26031  Sterimol/B3: 4.468
  Sterimol/B4: 4.49202  Sterimol/L: 16.5954 
 
 Surface and Volume Properties
  Accessible surface: 510.658  Positive charged surface: 334.337  Negative charged surface: 176.321  Volume: 254.5
  Hydrophobic surface: 419.842  Hydrophilic surface: 90.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00800809
CHEMBRIDGE-ZINC04843376