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


CHEMBRIDGE-ZINC04616144

 MMsINC code: MMs00773425
Type: Neutral
Formula: C18H10ClNO5S
SMILES:   Clc1cc(ccc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=O)N(CC#C)C/1=O
InChI:   InChI=1/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-12(17(22)23)13(19)8-10/h1,3-6,8-9H,7H2,(H,22,23)/b15-9+

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)=51.9198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.799 g/mol  logS: -6.75376  SlogP: 3.96771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470622  Sterimol/B1: 2.077  Sterimol/B2: 2.46589  Sterimol/B3: 5.05473
  Sterimol/B4: 9.28491  Sterimol/L: 15.8373 
 
 Surface and Volume Properties
  Accessible surface: 595.401  Positive charged surface: 249.642  Negative charged surface: 345.759  Volume: 321.375
  Hydrophobic surface: 380.456  Hydrophilic surface: 214.945
 
 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


MMs00773426
CHEMBRIDGE-ZINC04616144