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


NCID-ZINC01865756

 MMsINC code: MMs02375055
Type: Neutral
Formula: C10H10N2O4S
SMILES:   S(=O)(=O)(N\N=C\C(O)=O)\C=C\c1ccccc1
InChI:   InChI=1/C10H10N2O4S/c13-10(14)8-11-12-17(15,16)7-6-9-4-2-1-3-5-9/h1-8,12H,(H,13,14)/b7-6+,11-8+

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)=67.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -1.95719  SlogP: 0.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053686  Sterimol/B1: 2.6558  Sterimol/B2: 2.85163  Sterimol/B3: 4.13821
  Sterimol/B4: 6.53907  Sterimol/L: 14.3302 
 
 Surface and Volume Properties
  Accessible surface: 474.384  Positive charged surface: 229.9  Negative charged surface: 244.484  Volume: 215
  Hydrophobic surface: 247.875  Hydrophilic surface: 226.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules


MMs02375056
NCID-ZINC01865756