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


COMGENEX-ZINC04782278

 MMsINC code: MMs01160708
Type: Neutral
Formula: C21H33N3O2S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NC(CCCN(CC)CC)C
InChI:   InChI=1/C21H33N3O2S/c1-5-23(6-2)14-10-11-16(3)22-20(26)19-15-27-21(24(19)17(4)25)18-12-8-7-9-13-18/h7-9,12-13,16,19,21H,5-6,10-11,14-15H2,1-4H3,(H,22,26)/t16-,19+,21-/m1/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)=81.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.58 g/mol  logS: -3.90946  SlogP: 3.3713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154854  Sterimol/B1: 2.28074  Sterimol/B2: 4.76535  Sterimol/B3: 6.08052
  Sterimol/B4: 8.73832  Sterimol/L: 17.4468 
 
 Surface and Volume Properties
  Accessible surface: 693.279  Positive charged surface: 484.638  Negative charged surface: 208.641  Volume: 401.125
  Hydrophobic surface: 554.866  Hydrophilic surface: 138.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01160709
COMGENEX-ZINC04782278