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


PUBCHEM-ZINC01096477

 MMsINC code: MMs02769120
Type: Neutral
Formula: C11H15NO2S2
SMILES:   s1cccc1S(=O)(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C11H15NO2S2/c13-16(14,11-2-1-5-15-11)12-10-7-8-3-4-9(10)6-8/h1-2,5,8-10,12H,3-4,6-7H2/t8-,9+,10+/m1/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)=33.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -2.75874  SlogP: 2.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150231  Sterimol/B1: 2.9324  Sterimol/B2: 3.17364  Sterimol/B3: 4.18577
  Sterimol/B4: 5.54862  Sterimol/L: 12.1592 
 
 Surface and Volume Properties
  Accessible surface: 440.757  Positive charged surface: 241.976  Negative charged surface: 198.781  Volume: 224.625
  Hydrophobic surface: 365.392  Hydrophilic surface: 75.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.