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


COMGENEX-ZINC00966457

 MMsINC code: MMs01128737
Type: Neutral
Formula: C23H22N2O3S
SMILES:   S(Cc1oc(cc1)C(=O)NC(CCc1ccccc1)C)c1oc2c(n1)cccc2
InChI:   InChI=1/C23H22N2O3S/c1-16(11-12-17-7-3-2-4-8-17)24-22(26)21-14-13-18(27-21)15-29-23-25-19-9-5-6-10-20(19)28-23/h2-10,13-14,16H,11-12,15H2,1H3,(H,24,26)/t16-/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)=51.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -7.8149  SlogP: 5.73057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451529  Sterimol/B1: 2.36505  Sterimol/B2: 3.72517  Sterimol/B3: 5.37466
  Sterimol/B4: 9.64706  Sterimol/L: 19.5576 
 
 Surface and Volume Properties
  Accessible surface: 732.786  Positive charged surface: 416.526  Negative charged surface: 316.26  Volume: 389.75
  Hydrophobic surface: 579.86  Hydrophilic surface: 152.926
 
 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.