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


ENAMINE-ZINC00966955

MMsINC code: MMs01236907

Type: Tautomer
Formula: C12H10N2O3S2
SMILES:   S1\C(=C\c2ncccc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C12H10N2O3S2/c15-10(16)4-6-14-11(17)9(19-12(14)18)7-8-3-1-2-5-13-8/h1-3,5,7H,4,6H2,(H,15,16)/b9-7+

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)=45.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -3.01049  SlogP: 1.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515848  Sterimol/B1: 2.78378  Sterimol/B2: 3.46732  Sterimol/B3: 3.50562
  Sterimol/B4: 6.24896  Sterimol/L: 14.2132 
 
 Surface and Volume Properties
  Accessible surface: 487.666  Positive charged surface: 248.19  Negative charged surface: 239.476  Volume: 247.75
  Hydrophobic surface: 253.711  Hydrophilic surface: 233.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs01236906
ENAMINE-ZINC00966955