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


NCID-ZINC01663214

 MMsINC code: MMs02299713
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)\C=C\c1cc(OC)cc(OC)c1
InChI:   InChI=1/C16H17NO4S/c1-20-14-9-13(10-15(11-14)21-2)4-3-12-5-7-16(8-6-12)22(17,18)19/h3-11H,1-2H3,(H2,17,18,19)/b4-3+

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)=61.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.58643  SlogP: 2.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149212  Sterimol/B1: 2.43257  Sterimol/B2: 2.85671  Sterimol/B3: 3.13073
  Sterimol/B4: 7.09817  Sterimol/L: 17.4946 
 
 Surface and Volume Properties
  Accessible surface: 571.534  Positive charged surface: 347.276  Negative charged surface: 224.258  Volume: 289.625
  Hydrophobic surface: 417.114  Hydrophilic surface: 154.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02299714
NCID-ZINC01663214