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


ENAMINE-ZINC03262018

MMsINC code: MMs01337299

Type: Neutral
Formula: C20H22N2O5S2
SMILES:   S(=O)(=O)(CC)c1cc2nc(SCC(=O)NCCc3ccc(OC)cc3)oc2cc1
InChI:   InChI=1/C20H22N2O5S2/c1-3-29(24,25)16-8-9-18-17(12-16)22-20(27-18)28-13-19(23)21-11-10-14-4-6-15(26-2)7-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H,21,23)

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)=70.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.537 g/mol  logS: -6.15825  SlogP: 3.08097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200108  Sterimol/B1: 2.90538  Sterimol/B2: 3.20186  Sterimol/B3: 4.16457
  Sterimol/B4: 4.55458  Sterimol/L: 26.1118 
 
 Surface and Volume Properties
  Accessible surface: 731.339  Positive charged surface: 445.522  Negative charged surface: 285.817  Volume: 387.125
  Hydrophobic surface: 510.661  Hydrophilic surface: 220.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.