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


ENAMINE-ZINC03190863

 MMsINC code: MMs01301097
Type: Neutral
Formula: C15H12N3S+
SMILES:   s1c2c(nc1Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C15H11N3S/c1-2-6-11-10(5-1)16-14(17-11)9-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)/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)=32.3379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.93187  SlogP: 3.18247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371173  Sterimol/B1: 2.37702  Sterimol/B2: 2.38511  Sterimol/B3: 3.60715
  Sterimol/B4: 5.32981  Sterimol/L: 15.8077 
 
 Surface and Volume Properties
  Accessible surface: 480.335  Positive charged surface: 283.188  Negative charged surface: 197.147  Volume: 253
  Hydrophobic surface: 412.425  Hydrophilic surface: 67.91
 
 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


MMs01301098
ENAMINE-ZINC03190863