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


CHEMBRIDGE-ZINC00032961

 MMsINC code: MMs00583889
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCOCC1
InChI:   InChI=1/C14H14N2O3S/c17-11-3-1-10(2-4-11)9-12-13(18)15-14(20-12)16-5-7-19-8-6-16/h1-4,9,17H,5-8H2/b12-9-

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)=87.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.00897  SlogP: 1.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347791  Sterimol/B1: 2.39143  Sterimol/B2: 3.76008  Sterimol/B3: 4.11634
  Sterimol/B4: 5.93852  Sterimol/L: 15.3139 
 
 Surface and Volume Properties
  Accessible surface: 503.217  Positive charged surface: 331.886  Negative charged surface: 171.331  Volume: 261
  Hydrophobic surface: 337.022  Hydrophilic surface: 166.195
 
 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: no related molecules available.