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


COMGENEX-ZINC00966433

 MMsINC code: MMs01128736
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(Cc1oc(cc1)C(=O)N1CC(CCC1)C(OCC)=O)c1oc2c(n1)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-2-26-20(25)14-6-5-11-23(12-14)19(24)18-10-9-15(27-18)13-29-21-22-16-7-3-4-8-17(16)28-21/h3-4,7-10,14H,2,5-6,11-13H2,1H3/t14-/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)=58.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -6.3948  SlogP: 4.3948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307684  Sterimol/B1: 3.46407  Sterimol/B2: 4.24614  Sterimol/B3: 4.51346
  Sterimol/B4: 5.43806  Sterimol/L: 23.2089 
 
 Surface and Volume Properties
  Accessible surface: 714.111  Positive charged surface: 454.106  Negative charged surface: 260.005  Volume: 380
  Hydrophobic surface: 540.377  Hydrophilic surface: 173.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.