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


CHEMBRIDGE-ZINC03003126

 MMsINC code: MMs00751038
Type: Neutral
Formula: C16H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCC=C)=C\c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H17NOS2/c1-5-6-19-16-17-14(15(18)20-16)9-13-11(3)7-10(2)8-12(13)4/h5,7-9H,1,6H2,2-4H3/b14-9+

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)=62.5326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -6.31004  SlogP: 4.50136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465266  Sterimol/B1: 2.8697  Sterimol/B2: 4.27717  Sterimol/B3: 4.67521
  Sterimol/B4: 5.09477  Sterimol/L: 17.4126 
 
 Surface and Volume Properties
  Accessible surface: 549.747  Positive charged surface: 293.523  Negative charged surface: 256.224  Volume: 294.5
  Hydrophobic surface: 374.309  Hydrophilic surface: 175.438
 
 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.