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


CHEMDIV-ZINC06901357

 MMsINC code: MMs01059248
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCCCc2ccccc2)cc1
InChI:   InChI=1/C23H27N3O3S/c27-23(24-13-6-9-19-7-2-1-3-8-19)18-25-16-12-20-17-21(10-11-22(20)25)30(28,29)26-14-4-5-15-26/h1-3,7-8,10-12,16-17H,4-6,9,13-15,18H2,(H,24,27)

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)=50.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.23844  SlogP: 3.44117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319834  Sterimol/B1: 2.99344  Sterimol/B2: 3.4545  Sterimol/B3: 5.10934
  Sterimol/B4: 7.13857  Sterimol/L: 22.894 
 
 Surface and Volume Properties
  Accessible surface: 740.471  Positive charged surface: 465.525  Negative charged surface: 269.576  Volume: 409.875
  Hydrophobic surface: 624.376  Hydrophilic surface: 116.095
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.