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


PUBCHEM-ZINC00906643

 MMsINC code: MMs02742628
Type: Neutral
Formula: C28H28N2O4S
SMILES:   s1cccc1C(N(C(=O)C=1c2c(Oc3c(C=1)cccc3)cccc2)CCO)C(=O)NC1CCCC
1
InChI:   InChI=1/C28H28N2O4S/c31-16-15-30(26(25-14-7-17-35-25)27(32)29-20-9-2-3-10-20)28(33)22-18-19-8-1-5-12-23(19)34-24-13-6-4-11-21(22)24/h1,4-8,11-14,17-18,20,26,31H,2-3,9-10,15-16H2,(H,29,32)/t26-/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)=216.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.608 g/mol  logS: -6.34606  SlogP: 5.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800272  Sterimol/B1: 2.78898  Sterimol/B2: 4.97009  Sterimol/B3: 5.49917
  Sterimol/B4: 8.6738  Sterimol/L: 18.7299 
 
 Surface and Volume Properties
  Accessible surface: 739.605  Positive charged surface: 449.951  Negative charged surface: 289.654  Volume: 457.75
  Hydrophobic surface: 677.546  Hydrophilic surface: 62.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.