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


ENAMINE-ZINC03420152

 MMsINC code: MMs01431427
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S(CC(=O)NC(C(C)C)C)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1
InChI:   InChI=1/C22H25N3O2S/c1-15(2)16(3)23-20(26)14-28-22-24-19-12-8-7-11-18(19)21(27)25(22)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)/t16-/m0/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)=62.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.13173  SlogP: 4.4904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808052  Sterimol/B1: 2.19646  Sterimol/B2: 6.04589  Sterimol/B3: 6.6386
  Sterimol/B4: 6.83755  Sterimol/L: 16.7675 
 
 Surface and Volume Properties
  Accessible surface: 679.987  Positive charged surface: 421.548  Negative charged surface: 258.44  Volume: 386.25
  Hydrophobic surface: 528.951  Hydrophilic surface: 151.036
 
 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.