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


MDPI-ZINC03846973

 MMsINC code: MMs02180437
Type: Neutral
Formula: C26H31NO3S
SMILES:   s1cccc1C(O)(C(CC)c1ccccc1)c1ccc(OCCN2CCOCC2)cc1
InChI:   InChI=1/C26H31NO3S/c1-2-24(21-7-4-3-5-8-21)26(28,25-9-6-20-31-25)22-10-12-23(13-11-22)30-19-16-27-14-17-29-18-15-27/h3-13,20,24,28H,2,14-19H2,1H3/t24-,26+/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)=178.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.604 g/mol  logS: -5.51658  SlogP: 5.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826107  Sterimol/B1: 2.61724  Sterimol/B2: 5.17157  Sterimol/B3: 5.87008
  Sterimol/B4: 6.54717  Sterimol/L: 17.9382 
 
 Surface and Volume Properties
  Accessible surface: 705.012  Positive charged surface: 492.523  Negative charged surface: 212.489  Volume: 433.25
  Hydrophobic surface: 657.677  Hydrophilic surface: 47.335
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02180438
MDPI-ZINC03846973