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


ENAMINE-ZINC02645276

MMsINC code: MMs01271703

Type: Neutral
Formula: C18H23N3O5S2
SMILES:   S(=O)(=O)(NCCC(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C
InChI:   InChI=1/C18H23N3O5S2/c1-14-2-6-17(7-3-14)28(25,26)21-13-11-18(22)20-12-10-15-4-8-16(9-5-15)27(19,23)24/h2-9,21H,10-13H2,1H3,(H,20,22)(H2,19,23,24)

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)=8.60633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.53 g/mol  logS: -3.80725  SlogP: 0.66969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034244  Sterimol/B1: 2.21158  Sterimol/B2: 3.28706  Sterimol/B3: 4.28476
  Sterimol/B4: 8.2783  Sterimol/L: 21.4324 
 
 Surface and Volume Properties
  Accessible surface: 710.541  Positive charged surface: 397.999  Negative charged surface: 312.541  Volume: 371
  Hydrophobic surface: 449.118  Hydrophilic surface: 261.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01271704
ENAMINE-ZINC02645276