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


ENAMINE-ZINC04979991

 MMsINC code: MMs01571845
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C23CC4CC(C2)CC(C3)C4)cc1
InChI:   InChI=1/C22H30N2O3S/c25-21(22-13-16-10-17(14-22)12-18(11-16)15-22)23-19-4-6-20(7-5-19)28(26,27)24-8-2-1-3-9-24/h4-7,16-18H,1-3,8-15H2,(H,23,25)/t16-,17+,18-,22-

Download   format file 
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)=65.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -5.65255  SlogP: 4.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575103  Sterimol/B1: 3.43499  Sterimol/B2: 3.46481  Sterimol/B3: 4.76676
  Sterimol/B4: 5.08687  Sterimol/L: 19.1059 
 
 Surface and Volume Properties
  Accessible surface: 648.612  Positive charged surface: 460.541  Negative charged surface: 188.071  Volume: 379.5
  Hydrophobic surface: 572.006  Hydrophilic surface: 76.606
 
 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.