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


CHEMBRIDGE-ZINC01181547

 MMsINC code: MMs00682302
Type: Neutral
Formula: C16H11Cl2NO3S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\SC(=O)N(CC)C\1=O
InChI:   InChI=1/C16H11Cl2NO3S/c1-2-19-15(20)14(23-16(19)21)8-10-4-6-13(22-10)11-5-3-9(17)7-12(11)18/h3-8H,2H2,1H3/b14-8-

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)=31.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.24 g/mol  logS: -6.92721  SlogP: 5.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441894  Sterimol/B1: 2.9695  Sterimol/B2: 4.18824  Sterimol/B3: 4.19996
  Sterimol/B4: 6.19786  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 567.004  Positive charged surface: 244.486  Negative charged surface: 322.518  Volume: 303.75
  Hydrophobic surface: 440.123  Hydrophilic surface: 126.881
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.