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


OTAVA-ZINC00670631

 MMsINC code: MMs02556034
Type: Neutral
Formula: C27H22N2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H22N2O3S/c30-27(23-12-10-21(11-13-23)20-6-2-1-3-7-20)28-24-14-16-25(17-15-24)33(31,32)29-19-18-22-8-4-5-9-26(22)29/h1-17H,18-19H2,(H,28,30)

Download   format file 
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)=135.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.55 g/mol  logS: -7.70254  SlogP: 5.35727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443129  Sterimol/B1: 3.56911  Sterimol/B2: 4.2594  Sterimol/B3: 5.27762
  Sterimol/B4: 5.35389  Sterimol/L: 22.0631 
 
 Surface and Volume Properties
  Accessible surface: 729.174  Positive charged surface: 372.6  Negative charged surface: 345.091  Volume: 424.5
  Hydrophobic surface: 640.568  Hydrophilic surface: 88.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.