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


PUBCHEM-ZINC05112269

 MMsINC code: MMs03200780
Type: Neutral
Formula: C17H13NO2S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11+

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)=58.7052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -6.88093  SlogP: 4.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425007  Sterimol/B1: 2.48062  Sterimol/B2: 2.72495  Sterimol/B3: 4.56834
  Sterimol/B4: 8.03966  Sterimol/L: 15.5505 
 
 Surface and Volume Properties
  Accessible surface: 553.3  Positive charged surface: 258.08  Negative charged surface: 295.22  Volume: 298.5
  Hydrophobic surface: 376.325  Hydrophilic surface: 176.975
 
 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.