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


CHEMBRIDGE-ZINC02873739

 MMsINC code: MMs00731038
Type: Neutral
Formula: C18H17ClFNO3S
SMILES:   Clc1cccc(F)c1CSCC(=O)Nc1cccc(C(OC)=O)c1C
InChI:   InChI=1/C18H17ClFNO3S/c1-11-12(18(23)24-2)5-3-8-16(11)21-17(22)10-25-9-13-14(19)6-4-7-15(13)20/h3-8H,9-10H2,1-2H3,(H,21,22)

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)=100.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.855 g/mol  logS: -5.91822  SlogP: 4.71242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384364  Sterimol/B1: 1.969  Sterimol/B2: 4.00034  Sterimol/B3: 4.64665
  Sterimol/B4: 6.82226  Sterimol/L: 20.7673 
 
 Surface and Volume Properties
  Accessible surface: 630.165  Positive charged surface: 362.762  Negative charged surface: 267.403  Volume: 335.125
  Hydrophobic surface: 534.526  Hydrophilic surface: 95.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.