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


NCID-ZINC00156081

 MMsINC code: MMs02213607
Type: Neutral
Formula: C12H10O2S2
SMILES:   S(Sc1ccccc1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H10O2S2/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H

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)=42.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -4.45323  SlogP: 3.1676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121185  Sterimol/B1: 2.78744  Sterimol/B2: 3.34874  Sterimol/B3: 3.41512
  Sterimol/B4: 6.3843  Sterimol/L: 12.1049 
 
 Surface and Volume Properties
  Accessible surface: 431.035  Positive charged surface: 196.24  Negative charged surface: 234.796  Volume: 221.625
  Hydrophobic surface: 336.566  Hydrophilic surface: 94.469
 
 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.