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


NCID-ZINC01637365

 MMsINC code: MMs02280321
Type: Neutral
Formula: C12H11N3O2S
SMILES:   S=C(Nc1ccccc1)N\C=C(\C#N)/C(OC)=O
InChI:   InChI=1/C12H11N3O2S/c1-17-11(16)9(7-13)8-14-12(18)15-10-5-3-2-4-6-10/h2-6,8H,1H3,(H2,14,15,18)/b9-8+

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)=85.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.305 g/mol  logS: -3.71253  SlogP: 1.55348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191751  Sterimol/B1: 2.50742  Sterimol/B2: 3.02876  Sterimol/B3: 3.29342
  Sterimol/B4: 5.54291  Sterimol/L: 16.9089 
 
 Surface and Volume Properties
  Accessible surface: 494.622  Positive charged surface: 272.312  Negative charged surface: 222.31  Volume: 237.75
  Hydrophobic surface: 296.604  Hydrophilic surface: 198.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.