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


ENAMINE-ZINC03326596

 MMsINC code: MMs01373630
Type: Neutral
Formula: C18H17NO2S3
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(Sc2ccc(cc2C)C)cc1
InChI:   InChI=1/C18H17NO2S3/c1-13-5-10-17(14(2)12-13)23-16-8-6-15(7-9-16)19-24(20,21)18-4-3-11-22-18/h3-12,19H,1-2H3

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)=71.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -6.49138  SlogP: 5.31694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542413  Sterimol/B1: 3.04593  Sterimol/B2: 3.67701  Sterimol/B3: 4.05763
  Sterimol/B4: 6.52805  Sterimol/L: 17.235 
 
 Surface and Volume Properties
  Accessible surface: 607.695  Positive charged surface: 299.615  Negative charged surface: 308.08  Volume: 335.125
  Hydrophobic surface: 498.462  Hydrophilic surface: 109.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.