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


CHEMBRIDGE-ZINC02830789

 MMsINC code: MMs00721940
Type: Neutral
Formula: C18H13NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(OCC=C)=O)\C(=O)NC1=S
InChI:   InChI=1/C18H13NO4S2/c1-2-8-22-17(21)12-5-3-4-11(9-12)14-7-6-13(23-14)10-15-16(20)19-18(24)25-15/h2-7,9-10H,1,8H2,(H,19,20,24)/b15-10-

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)=46.0528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -7.36865  SlogP: 3.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00684462  Sterimol/B1: 2.13788  Sterimol/B2: 3.11673  Sterimol/B3: 5.58904
  Sterimol/B4: 7.62028  Sterimol/L: 18.1253 
 
 Surface and Volume Properties
  Accessible surface: 619.228  Positive charged surface: 291.179  Negative charged surface: 328.049  Volume: 327.625
  Hydrophobic surface: 336.025  Hydrophilic surface: 283.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.