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


MAYBRIDGE-ZINC01038705

 MMsINC code: MMs02152876
Type: Neutral
Formula: C18H19NO4S3
SMILES:   s1c(c2c(C=CCC2)c1S(=NS(=O)(=O)c1ccccc1)C)C(OCC)=O
InChI:   InChI=1/C18H19NO4S3/c1-3-23-17(20)16-14-11-7-8-12-15(14)18(24-16)25(2)19-26(21,22)13-9-5-4-6-10-13/h4-6,8-10,12H,3,7,11H2,1-2H3/t25-/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)=82.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -6.01266  SlogP: 4.16877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154578  Sterimol/B1: 2.00305  Sterimol/B2: 4.42791  Sterimol/B3: 5.35285
  Sterimol/B4: 10.6915  Sterimol/L: 15.4473 
 
 Surface and Volume Properties
  Accessible surface: 657.433  Positive charged surface: 368.852  Negative charged surface: 288.581  Volume: 354.25
  Hydrophobic surface: 535.013  Hydrophilic surface: 122.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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.