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


NCID-ZINC04419282

 MMsINC code: MMs02386692
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(CC=1NC(=O)NC(=O)C=1)c1ccccc1C(O)=O
InChI:   InChI=1/C12H10N2O4S/c15-10-5-7(13-12(18)14-10)6-19-9-4-2-1-3-8(9)11(16)17/h1-5H,6H2,(H,16,17)(H2,13,14,15,18)

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)=25.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.49699  SlogP: 1.2002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665978  Sterimol/B1: 3.31428  Sterimol/B2: 3.65329  Sterimol/B3: 3.96092
  Sterimol/B4: 6.44686  Sterimol/L: 13.8869 
 
 Surface and Volume Properties
  Accessible surface: 468.821  Positive charged surface: 245.923  Negative charged surface: 222.898  Volume: 233.25
  Hydrophobic surface: 200.905  Hydrophilic surface: 267.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02386693
NCID-ZINC04419282