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


PUBCHEM-ZINC04478010

 MMsINC code: MMs03125002
Type: Neutral
Formula: C15H10ClNO2S2
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/SC(=S)N(C)C/1=O
InChI:   InChI=1/C15H10ClNO2S2/c1-17-14(18)13(21-15(17)20)8-9-6-7-12(19-9)10-4-2-3-5-11(10)16/h2-8H,1H3/b13-8+

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)=66.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -7.11899  SlogP: 4.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431097  Sterimol/B1: 2.14205  Sterimol/B2: 2.89196  Sterimol/B3: 3.60932
  Sterimol/B4: 8.01063  Sterimol/L: 15.3485 
 
 Surface and Volume Properties
  Accessible surface: 523.425  Positive charged surface: 241.526  Negative charged surface: 281.899  Volume: 283
  Hydrophobic surface: 386.919  Hydrophilic surface: 136.506
 
 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.