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


PUBCHEM-ZINC01063105

 MMsINC code: MMs02762863
Type: Neutral
Formula: C16H12ClNO2S2
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C/1\SC(=S)N(C)C\1=O
InChI:   InChI=1/C16H12ClNO2S2/c1-9-3-4-10(7-12(9)17)13-6-5-11(20-13)8-14-15(19)18(2)16(21)22-14/h3-8H,1-2H3/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)=60.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -7.27946  SlogP: 4.73942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104931  Sterimol/B1: 2.55105  Sterimol/B2: 2.58543  Sterimol/B3: 2.90368
  Sterimol/B4: 7.71127  Sterimol/L: 16.5896 
 
 Surface and Volume Properties
  Accessible surface: 551.821  Positive charged surface: 251.055  Negative charged surface: 300.766  Volume: 298.875
  Hydrophobic surface: 417.454  Hydrophilic surface: 134.367
 
 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.