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


ENAMINE-ZINC03383492

 MMsINC code: MMs01408570
Type: Neutral
Formula: C26H28N2O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1ccccc1C(C)(C)C
InChI:   InChI=1/C26H28N2O3S/c1-18-16-19-10-5-8-15-24(19)28(18)32(30,31)21-12-9-11-20(17-21)25(29)27-23-14-7-6-13-22(23)26(2,3)4/h5-15,17-18H,16H2,1-4H3,(H,27,29)/t18-/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)=163.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.587 g/mol  logS: -7.3095  SlogP: 5.37627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669481  Sterimol/B1: 3.40813  Sterimol/B2: 3.65053  Sterimol/B3: 5.0119
  Sterimol/B4: 7.13141  Sterimol/L: 18.0203 
 
 Surface and Volume Properties
  Accessible surface: 694.4  Positive charged surface: 385.573  Negative charged surface: 308.827  Volume: 429
  Hydrophobic surface: 557.177  Hydrophilic surface: 137.223
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.