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


ENAMINE-ZINC03388989

 MMsINC code: MMs01412452
Type: Neutral
Formula: C17H14N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(ccc1O)cccc2)c1ccccc1
InChI:   InChI=1/C17H14N2O3S/c20-17-11-10-13-6-4-5-9-15(13)16(17)12-18-19-23(21,22)14-7-2-1-3-8-14/h1-12,19-20H/b18-12+

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)=107.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -5.02857  SlogP: 2.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885865  Sterimol/B1: 2.5553  Sterimol/B2: 3.54839  Sterimol/B3: 5.91682
  Sterimol/B4: 6.0289  Sterimol/L: 15.1616 
 
 Surface and Volume Properties
  Accessible surface: 548.592  Positive charged surface: 281.089  Negative charged surface: 255.488  Volume: 292
  Hydrophobic surface: 418.396  Hydrophilic surface: 130.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.