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


CHEMDIV-ZINC06901360

 MMsINC code: MMs01059250
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C22H25N3O3S/c1-17(18-7-3-2-4-8-18)23-22(26)16-24-14-11-19-15-20(9-10-21(19)24)29(27,28)25-12-5-6-13-25/h2-4,7-11,14-15,17H,5-6,12-13,16H2,1H3,(H,23,26)/t17-/m1/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)=54.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.30241  SlogP: 3.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548389  Sterimol/B1: 2.37389  Sterimol/B2: 2.95407  Sterimol/B3: 5.36907
  Sterimol/B4: 7.14608  Sterimol/L: 21.025 
 
 Surface and Volume Properties
  Accessible surface: 700.489  Positive charged surface: 423.665  Negative charged surface: 270.691  Volume: 390.25
  Hydrophobic surface: 576.889  Hydrophilic surface: 123.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.