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


PUBCHEM-ZINC05826381

 MMsINC code: MMs03403235
Type: Neutral
Formula: C17H10ClNO3S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=O)N(CC#C)C\1=O
InChI:   InChI=1/C17H10ClNO3S/c1-2-9-19-16(20)15(23-17(19)21)10-13-7-8-14(22-13)11-3-5-12(18)6-4-11/h1,3-8,10H,9H2/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)=25.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.79 g/mol  logS: -6.78436  SlogP: 4.26951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287578  Sterimol/B1: 2.4414  Sterimol/B2: 4.0459  Sterimol/B3: 4.48055
  Sterimol/B4: 6.42149  Sterimol/L: 17.1818 
 
 Surface and Volume Properties
  Accessible surface: 565.56  Positive charged surface: 225.367  Negative charged surface: 340.193  Volume: 297.875
  Hydrophobic surface: 439.641  Hydrophilic surface: 125.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.