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


COMGENEX-ZINC06839077

 MMsINC code: MMs01216933
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S1CC(=O)N(C1c1cc(NC(=O)c2ccccc2)ccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H22N2O3S/c1-2-29-21-13-11-20(12-14-21)26-22(27)16-30-24(26)18-9-6-10-19(15-18)25-23(28)17-7-4-3-5-8-17/h3-15,24H,2,16H2,1H3,(H,25,28)/t24-/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)=127.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.61791  SlogP: 5.2117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859002  Sterimol/B1: 2.11492  Sterimol/B2: 4.08505  Sterimol/B3: 4.45976
  Sterimol/B4: 11.546  Sterimol/L: 18.0264 
 
 Surface and Volume Properties
  Accessible surface: 698.266  Positive charged surface: 409.154  Negative charged surface: 289.112  Volume: 397
  Hydrophobic surface: 554.502  Hydrophilic surface: 143.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.