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


NIH-ZINC06312941

 MMsINC code: MMs02537114
Type: Neutral
Formula: C9H9N3OS2
SMILES:   s1ccnc1\N=C\1/SCC(=O)N/1CC=C
InChI:   InChI=1/C9H9N3OS2/c1-2-4-12-7(13)6-15-9(12)11-8-10-3-5-14-8/h2-3,5H,1,4,6H2/b11-9-

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)=39.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -3.12734  SlogP: 1.892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632782  Sterimol/B1: 2.097  Sterimol/B2: 2.36026  Sterimol/B3: 3.45038
  Sterimol/B4: 7.85438  Sterimol/L: 11.9657 
 
 Surface and Volume Properties
  Accessible surface: 422.137  Positive charged surface: 245.43  Negative charged surface: 176.707  Volume: 204.125
  Hydrophobic surface: 259.003  Hydrophilic surface: 163.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.