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


NCID-ZINC01866539

 MMsINC code: MMs02375335
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(=O)(=O)(Nc1ccccc1)NC(OCc1ccccc1)=O
InChI:   InChI=1/C14H14N2O4S/c17-14(20-11-12-7-3-1-4-8-12)16-21(18,19)15-13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)

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)=-21.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -3.35207  SlogP: 2.5361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489888  Sterimol/B1: 3.4098  Sterimol/B2: 3.53604  Sterimol/B3: 3.64076
  Sterimol/B4: 6.66812  Sterimol/L: 15.7816 
 
 Surface and Volume Properties
  Accessible surface: 537.984  Positive charged surface: 272.413  Negative charged surface: 265.571  Volume: 268.25
  Hydrophobic surface: 394.256  Hydrophilic surface: 143.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.