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


ENAMINE-ZINC03241520

 MMsINC code: MMs01325048
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1)C(=O)Nc1ccccc1N1CCCCC1
InChI:   InChI=1/C25H27N3O3S/c1-19-12-14-21(15-13-19)27-32(30,31)22-9-7-8-20(18-22)25(29)26-23-10-3-4-11-24(23)28-16-5-2-6-17-28/h3-4,7-15,18,27H,2,5-6,16-17H2,1H3,(H,26,29)

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)=134.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.17219  SlogP: 5.03842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097369  Sterimol/B1: 2.43567  Sterimol/B2: 3.63028  Sterimol/B3: 7.44126
  Sterimol/B4: 7.95708  Sterimol/L: 18.0859 
 
 Surface and Volume Properties
  Accessible surface: 722.204  Positive charged surface: 443.028  Negative charged surface: 279.176  Volume: 426.125
  Hydrophobic surface: 602.147  Hydrophilic surface: 120.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.