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


NCID-ZINC05940592

 MMsINC code: MMs02512253
Type: Neutral
Formula: C16H14O3S2
SMILES:   S(=O)(=O)(\C=C\C=C\S(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H14O3S2/c17-20(15-9-3-1-4-10-15)13-7-8-14-21(18,19)16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+/t20-/m0/s1

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)=66.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -4.15522  SlogP: 3.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442929  Sterimol/B1: 3.5145  Sterimol/B2: 3.61746  Sterimol/B3: 4.22382
  Sterimol/B4: 5.41576  Sterimol/L: 17.4501 
 
 Surface and Volume Properties
  Accessible surface: 570.11  Positive charged surface: 268.329  Negative charged surface: 301.78  Volume: 287.875
  Hydrophobic surface: 463.853  Hydrophilic surface: 106.257
 
 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.