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


COMGENEX-ZINC06709424

 MMsINC code: MMs01190522
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCc2cccnc2)C1c1ccccc1C
InChI:   InChI=1/C22H27N3O2S/c1-15(2)11-19(21(27)24-13-17-8-6-10-23-12-17)25-20(26)14-28-22(25)18-9-5-4-7-16(18)3/h4-10,12,15,19,22H,11,13-14H2,1-3H3,(H,24,27)/t19-,22+/m0/s1

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)=124.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -5.16214  SlogP: 4.05702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186869  Sterimol/B1: 3.12384  Sterimol/B2: 4.93536  Sterimol/B3: 6.55222
  Sterimol/B4: 7.58851  Sterimol/L: 15.844 
 
 Surface and Volume Properties
  Accessible surface: 646.739  Positive charged surface: 414.691  Negative charged surface: 232.047  Volume: 389
  Hydrophobic surface: 517.915  Hydrophilic surface: 128.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.