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


COMGENEX-ZINC04977587

 MMsINC code: MMs01172166
Type: Neutral
Formula: C22H32N2O3S
SMILES:   S1CC(N(C(=O)Nc2ccccc2CC)C1C1CCCCC1)C(OCCC)=O
InChI:   InChI=1/C22H32N2O3S/c1-3-14-27-21(25)19-15-28-20(17-11-6-5-7-12-17)24(19)22(26)23-18-13-9-8-10-16(18)4-2/h8-10,13,17,19-20H,3-7,11-12,14-15H2,1-2H3,(H,23,26)/t19-,20-/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)=77.4212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.575 g/mol  logS: -6.13086  SlogP: 5.05787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148821  Sterimol/B1: 3.40071  Sterimol/B2: 4.00801  Sterimol/B3: 5.55203
  Sterimol/B4: 9.65979  Sterimol/L: 17.1235 
 
 Surface and Volume Properties
  Accessible surface: 682.541  Positive charged surface: 475.336  Negative charged surface: 207.205  Volume: 399.125
  Hydrophobic surface: 585.219  Hydrophilic surface: 97.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.