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


CHEMBRIDGE-ZINC04802770

 MMsINC code: MMs00787152
Type: Neutral
Formula: C14H9NO4S
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C14H9NO4S/c1-2-5-15-13(16)12(20-14(15)17)7-9-3-4-10-11(6-9)19-8-18-10/h1,3-4,6-7H,5,8H2/b12-7+

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)=42.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.295 g/mol  logS: -3.85842  SlogP: 2.08481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064923  Sterimol/B1: 2.29267  Sterimol/B2: 2.55196  Sterimol/B3: 3.97624
  Sterimol/B4: 7.53432  Sterimol/L: 12.8276 
 
 Surface and Volume Properties
  Accessible surface: 480.427  Positive charged surface: 238.626  Negative charged surface: 241.801  Volume: 246.375
  Hydrophobic surface: 298.963  Hydrophilic surface: 181.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.