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


PEAKDALE-ZINC01502668

 MMsINC code: MMs02612838
Type: Neutral
Formula: C27H27N3O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccc(O
C)cc1
InChI:   InChI=1/C27H27N3O4S/c1-34-20-10-12-21(13-11-20)35(32,33)29-26-9-5-3-7-23(26)27(31)30-16-14-19(15-17-30)24-18-28-25-8-4-2-6-22(24)25/h2-13,18-19,28-29H,14-17H2,1H3

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)=106.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.596 g/mol  logS: -5.68345  SlogP: 4.9971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803391  Sterimol/B1: 2.52911  Sterimol/B2: 5.17885  Sterimol/B3: 5.43932
  Sterimol/B4: 6.70359  Sterimol/L: 22.1998 
 
 Surface and Volume Properties
  Accessible surface: 756.69  Positive charged surface: 465.629  Negative charged surface: 287.056  Volume: 449.875
  Hydrophobic surface: 611.395  Hydrophilic surface: 145.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.