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


ENAMINE-ZINC02654435

 MMsINC code: MMs01277759
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S(=O)(=O)(N\N=C\c1cccc(O)c1O)c1cc(ccc1C)C
InChI:   InChI=1/C15H16N2O4S/c1-10-6-7-11(2)14(8-10)22(20,21)17-16-9-12-4-3-5-13(18)15(12)19/h3-9,17-19H,1-2H3/b16-9+

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)=105.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -3.42313  SlogP: 2.02704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133615  Sterimol/B1: 2.03939  Sterimol/B2: 4.37925  Sterimol/B3: 4.45443
  Sterimol/B4: 7.7117  Sterimol/L: 13.1719 
 
 Surface and Volume Properties
  Accessible surface: 535.925  Positive charged surface: 306.836  Negative charged surface: 229.089  Volume: 285.125
  Hydrophobic surface: 372.491  Hydrophilic surface: 163.434
 
 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: no related molecules available.