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


PUBCHEM-ZINC06077410

 MMsINC code: MMs03530106
Type: Neutral
Formula: C18H19NO3S3
SMILES:   S\1c2c(N(CCCS(O)(=O)=O)/C/1=C\C(=S)CC)c1c(cc2)cccc1
InChI:   InChI=1/C18H19NO3S3/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22)/b17-12+

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)=147796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -6.40811  SlogP: 4.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181159  Sterimol/B1: 2.32001  Sterimol/B2: 5.81335  Sterimol/B3: 5.88555
  Sterimol/B4: 6.391  Sterimol/L: 13.6523 
 
 Surface and Volume Properties
  Accessible surface: 581.517  Positive charged surface: 281.485  Negative charged surface: 290.299  Volume: 340.5
  Hydrophobic surface: 344.842  Hydrophilic surface: 236.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03530107
PUBCHEM-ZINC06077410