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


COMGENEX-ZINC04158029

 MMsINC code: MMs01129862
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S1C=C(n2cc(nc12)-c1cc2c(cc1)cccc2)CCN(C(=O)C)CCOC
InChI:   InChI=1/C22H23N3O2S/c1-16(26)24(11-12-27-2)10-9-20-15-28-22-23-21(14-25(20)22)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13-15H,9-12H2,1-2H3

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)=93.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.76906  SlogP: 4.4924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506195  Sterimol/B1: 2.54555  Sterimol/B2: 5.12655  Sterimol/B3: 5.23205
  Sterimol/B4: 7.26156  Sterimol/L: 19.112 
 
 Surface and Volume Properties
  Accessible surface: 677.525  Positive charged surface: 400.18  Negative charged surface: 267.112  Volume: 381
  Hydrophobic surface: 607.298  Hydrophilic surface: 70.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.