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


PUBCHEM-ZINC06273468

 MMsINC code: MMs03652251
Type: Neutral
Formula: C24H29NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CCCCC)C1c1ccccc1)C(OCC)=O
InChI:   InChI=1/C24H29NO3S/c1-3-5-7-10-18-13-15-19(16-14-18)22(26)25-21(24(27)28-4-2)17-29-23(25)20-11-8-6-9-12-20/h6,8-9,11-16,21,23H,3-5,7,10,17H2,1-2H3/t21-,23-/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)=219.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -7.48455  SlogP: 5.33427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721714  Sterimol/B1: 3.51295  Sterimol/B2: 3.70791  Sterimol/B3: 5.0574
  Sterimol/B4: 7.81823  Sterimol/L: 20.0596 
 
 Surface and Volume Properties
  Accessible surface: 708.514  Positive charged surface: 482.229  Negative charged surface: 226.285  Volume: 407.375
  Hydrophobic surface: 582.199  Hydrophilic surface: 126.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.