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


ENAMINE-ZINC03248637

 MMsINC code: MMs01329319
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)N1CCCc2c1cccc2)C
InChI:   InChI=1/C22H22N2O3S/c1-28-14-12-19(24-20(25)16-9-3-4-10-17(16)21(24)26)22(27)23-13-6-8-15-7-2-5-11-18(15)23/h2-5,7,9-11,19H,6,8,12-14H2,1H3/t19-/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)=103.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -5.40446  SlogP: 3.38367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866154  Sterimol/B1: 2.33745  Sterimol/B2: 2.79478  Sterimol/B3: 5.08612
  Sterimol/B4: 10.5012  Sterimol/L: 16.0234 
 
 Surface and Volume Properties
  Accessible surface: 644.625  Positive charged surface: 363.335  Negative charged surface: 281.29  Volume: 368.875
  Hydrophobic surface: 533.942  Hydrophilic surface: 110.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.