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


NCID-ZINC01668384

 MMsINC code: MMs02304477
Type: Neutral
Formula: C25H29NO2S
SMILES:   s1cccc1/C(=C/c1ccc(OC)cc1)/c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C25H29NO2S/c1-4-26(5-2)16-17-28-23-14-10-21(11-15-23)24(25-7-6-18-29-25)19-20-8-12-22(27-3)13-9-20/h6-15,18-19H,4-5,16-17H2,1-3H3/b24-19-

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)=134.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.578 g/mol  logS: -5.86939  SlogP: 5.88349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406099  Sterimol/B1: 2.58559  Sterimol/B2: 3.99931  Sterimol/B3: 4.52834
  Sterimol/B4: 6.27338  Sterimol/L: 21.7496 
 
 Surface and Volume Properties
  Accessible surface: 735.806  Positive charged surface: 493.574  Negative charged surface: 242.231  Volume: 417.25
  Hydrophobic surface: 679.001  Hydrophilic surface: 56.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02304478
NCID-ZINC01668384