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


NCID-ZINC01617794

 MMsINC code: MMs02266807
Type: Neutral
Formula: C22H25NO4S2
SMILES:   S(C)C1=CC=C2C(=CC1=S)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25NO4S2/c1-12(24)23-16-8-6-13-10-17(25-2)21(26-3)22(27-4)20(13)14-7-9-19(29-5)18(28)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=194.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.577 g/mol  logS: -6.40269  SlogP: 4.10347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283591  Sterimol/B1: 2.30875  Sterimol/B2: 2.39009  Sterimol/B3: 6.76985
  Sterimol/B4: 10.0392  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 658.264  Positive charged surface: 442.595  Negative charged surface: 215.669  Volume: 399.875
  Hydrophobic surface: 502.666  Hydrophilic surface: 155.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.