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


COMGENEX-ZINC06838788

 MMsINC code: MMs01216719
Type: Neutral
Formula: C22H26N2O2S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)CCCC)cc1)c1ccccc1CC
InChI:   InChI=1/C22H26N2O2S/c1-3-5-10-20(25)23-18-13-11-17(12-14-18)22-24(21(26)15-27-22)19-9-7-6-8-16(19)4-2/h6-9,11-14,22H,3-5,10,15H2,1-2H3,(H,23,25)/t22-/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)=104.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -6.38768  SlogP: 5.25177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100123  Sterimol/B1: 3.75186  Sterimol/B2: 5.30408  Sterimol/B3: 5.67031
  Sterimol/B4: 5.71955  Sterimol/L: 18.2129 
 
 Surface and Volume Properties
  Accessible surface: 657.811  Positive charged surface: 422.446  Negative charged surface: 235.365  Volume: 381.375
  Hydrophobic surface: 504.878  Hydrophilic surface: 152.933
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.