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


NCID-ZINC01604470

 MMsINC code: MMs02256948
Type: Neutral
Formula: C22H28N2OS
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CN(CCCC)CCCC
InChI:   InChI=1/C22H28N2OS/c1-3-5-13-24(14-6-4-2)16-20(25)17-11-12-22-19(15-17)23-18-9-7-8-10-21(18)26-22/h7-12,15,23H,3-6,13-14,16H2,1-2H3

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)=93.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -5.90045  SlogP: 5.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581036  Sterimol/B1: 2.47169  Sterimol/B2: 3.42895  Sterimol/B3: 4.62541
  Sterimol/B4: 10.377  Sterimol/L: 19.0323 
 
 Surface and Volume Properties
  Accessible surface: 686.319  Positive charged surface: 449.941  Negative charged surface: 236.378  Volume: 378.375
  Hydrophobic surface: 561.407  Hydrophilic surface: 124.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02256949
NCID-ZINC01604470