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


COMGENEX-ZINC04608349

 MMsINC code: MMs01152194
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(C)C)C(=O)NCC)c1ccccc1
InChI:   InChI=1/C21H27N3O2S/c1-4-22-21(26)24(15(2)3)14-19(25)23-12-10-18-17(11-13-27-18)20(23)16-8-6-5-7-9-16/h5-9,11,13,15,20H,4,10,12,14H2,1-3H3,(H,22,26)/t20-/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)=96.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.07289  SlogP: 3.75757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461848  Sterimol/B1: 2.34247  Sterimol/B2: 5.36681  Sterimol/B3: 6.21451
  Sterimol/B4: 9.40624  Sterimol/L: 13.891 
 
 Surface and Volume Properties
  Accessible surface: 622.709  Positive charged surface: 396.91  Negative charged surface: 225.799  Volume: 376.375
  Hydrophobic surface: 530.27  Hydrophilic surface: 92.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.