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


NCID-ZINC05552644

 MMsINC code: MMs02474672
Type: Neutral
Formula: C11H13N3OS
SMILES:   S=C(N\N=C(/C=C/c1ccc(O)cc1)\C)N
InChI:   InChI=1/C11H13N3OS/c1-8(13-14-11(12)16)2-3-9-4-6-10(15)7-5-9/h2-7,15H,1H3,(H3,12,14,16)/b3-2+,13-8+

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)=47.1265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -3.02099  SlogP: 1.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623753  Sterimol/B1: 2.22796  Sterimol/B2: 2.38049  Sterimol/B3: 2.50813
  Sterimol/B4: 6.86838  Sterimol/L: 16.2664 
 
 Surface and Volume Properties
  Accessible surface: 474.333  Positive charged surface: 243.866  Negative charged surface: 230.467  Volume: 223.75
  Hydrophobic surface: 258.071  Hydrophilic surface: 216.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.