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


ENAMINE-ZINC00949136

 MMsINC code: MMs01236551
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(O)ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H22N2O4S/c1-16-9-11-21(12-10-16)30(28,29)25-15-18-6-3-2-5-17(18)13-22(25)23(27)24-19-7-4-8-20(26)14-19/h2-12,14,22,26H,13,15H2,1H3,(H,24,27)/t22-/m0/s1

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)=117.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -5.35861  SlogP: 3.72129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18873  Sterimol/B1: 2.34094  Sterimol/B2: 3.88535  Sterimol/B3: 5.87579
  Sterimol/B4: 9.76986  Sterimol/L: 16.1513 
 
 Surface and Volume Properties
  Accessible surface: 658.639  Positive charged surface: 383.468  Negative charged surface: 275.17  Volume: 384.75
  Hydrophobic surface: 540.475  Hydrophilic surface: 118.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.