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


CHEMBRIDGE-ZINC00087504

 MMsINC code: MMs00587071
Type: Tautomer
Formula: C11H10N2OS
SMILES:   S1C(C=C(C(=O)N)C1=N)c1ccccc1
InChI:   InChI=1/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6,9,13H,(H2,12,14)/b13-11+/t9-/m1/s1

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)=26.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.8812  SlogP: 1.95897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169464  Sterimol/B1: 2.88048  Sterimol/B2: 3.80865  Sterimol/B3: 4.07889
  Sterimol/B4: 4.79552  Sterimol/L: 11.9739 
 
 Surface and Volume Properties
  Accessible surface: 408.593  Positive charged surface: 206.598  Negative charged surface: 201.994  Volume: 199.75
  Hydrophobic surface: 206.116  Hydrophilic surface: 202.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00587070
CHEMBRIDGE-ZINC00087504