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


ENAMINE-ZINC02630711

 MMsINC code: MMs01262009
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)C(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C22H26N2O4S/c1-15-13-24(14-16(2)28-15)29(26,27)21-8-4-7-19(12-21)22(25)23-20-10-9-17-5-3-6-18(17)11-20/h4,7-12,15-16H,3,5-6,13-14H2,1-2H3,(H,23,25)/t15-,16-/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)=102.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.57535  SlogP: 3.22544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081994  Sterimol/B1: 2.62038  Sterimol/B2: 3.60604  Sterimol/B3: 6.35185
  Sterimol/B4: 6.36131  Sterimol/L: 18.7101 
 
 Surface and Volume Properties
  Accessible surface: 664.302  Positive charged surface: 420.658  Negative charged surface: 243.644  Volume: 385.75
  Hydrophobic surface: 527.507  Hydrophilic surface: 136.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.