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


CHEMDIV-ZINC07005196

 MMsINC code: MMs01070661
Type: Neutral
Formula: C18H20N2O3S2
SMILES:   s1cccc1CCNS(=O)(=O)c1cc(ccc1C)-c1onc(C)c1C
InChI:   InChI=1/C18H20N2O3S2/c1-12-6-7-15(18-13(2)14(3)20-23-18)11-17(12)25(21,22)19-9-8-16-5-4-10-24-16/h4-7,10-11,19H,8-9H2,1-3H3

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)=60.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.501 g/mol  logS: -4.53476  SlogP: 3.84933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13294  Sterimol/B1: 2.39505  Sterimol/B2: 3.59664  Sterimol/B3: 4.92373
  Sterimol/B4: 9.56039  Sterimol/L: 15.4305 
 
 Surface and Volume Properties
  Accessible surface: 621.862  Positive charged surface: 318.349  Negative charged surface: 303.514  Volume: 341.375
  Hydrophobic surface: 524.872  Hydrophilic surface: 96.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.