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


ASINEX-ZINC00895616

 MMsINC code: MMs00211174
Type: Neutral
Formula: C26H31N3O4S
SMILES:   S=C(N(Cc1cc2cc(OC)c(OC)cc2nc1O)CC1OCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C26H31N3O4S/c1-17(18-8-5-4-6-9-18)27-26(34)29(16-21-10-7-11-33-21)15-20-12-19-13-23(31-2)24(32-3)14-22(19)28-25(20)30/h4-6,8-9,12-14,17,21H,7,10-11,15-16H2,1-3H3,(H,27,34)(H,28,30)/t17-,21+/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)=130.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.617 g/mol  logS: -6.14856  SlogP: 4.9362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134922  Sterimol/B1: 2.60828  Sterimol/B2: 4.83985  Sterimol/B3: 6.93773
  Sterimol/B4: 8.05024  Sterimol/L: 17.1076 
 
 Surface and Volume Properties
  Accessible surface: 768.18  Positive charged surface: 530.528  Negative charged surface: 232.188  Volume: 463.125
  Hydrophobic surface: 614.805  Hydrophilic surface: 153.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.