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


ASINEX-ZINC00931001

 MMsINC code: MMs00224653
Type: Neutral
Formula: C29H30N2O5S
SMILES:   s1cccc1C(N(C(=O)C1Oc2c(OC1)cccc2)c1ccc(cc1)C(=O)C)C(=O)NC1CC
CCC1
InChI:   InChI=1/C29H30N2O5S/c1-19(32)20-13-15-22(16-14-20)31(29(34)25-18-35-23-10-5-6-11-24(23)36-25)27(26-12-7-17-37-26)28(33)30-21-8-3-2-4-9-21/h5-7,10-17,21,25,27H,2-4,8-9,18H2,1H3,(H,30,33)/t25-,27-/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)=225.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.634 g/mol  logS: -7.05547  SlogP: 5.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246323  Sterimol/B1: 2.13361  Sterimol/B2: 3.2431  Sterimol/B3: 8.03006
  Sterimol/B4: 13.7682  Sterimol/L: 16.3704 
 
 Surface and Volume Properties
  Accessible surface: 791.542  Positive charged surface: 484.88  Negative charged surface: 306.663  Volume: 480.5
  Hydrophobic surface: 695.418  Hydrophilic surface: 96.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.