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


MAYBRIDGE-ZINC04344682

 MMsINC code: MMs02169938
Type: Neutral
Formula: C12H11NO2S3
SMILES:   S1CCSC1=C(S(=O)(=O)c1ccc(cc1)C)C#N
InChI:   InChI=1/C12H11NO2S3/c1-9-2-4-10(5-3-9)18(14,15)11(8-13)12-16-6-7-17-12/h2-5H,6-7H2,1H3

Download   format file 
Drug Similarity  |  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)=46.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.423 g/mol  logS: -5.20234  SlogP: 2.9414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833641  Sterimol/B1: 2.8668  Sterimol/B2: 3.0594  Sterimol/B3: 4.68854
  Sterimol/B4: 6.07895  Sterimol/L: 14.4331 
 
 Surface and Volume Properties
  Accessible surface: 481.036  Positive charged surface: 240.487  Negative charged surface: 240.549  Volume: 249.75
  Hydrophobic surface: 305.135  Hydrophilic surface: 175.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.