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


ASINEX-ZINC00895591

 MMsINC code: MMs00211163
Type: Neutral
Formula: C25H29N3O5S
SMILES:   S=C(Nc1ccc(OC)cc1)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CC1OCCC1
InChI:   InChI=1/C25H29N3O5S/c1-30-19-8-6-18(7-9-19)26-25(34)28(15-20-5-4-10-33-20)14-17-11-16-12-22(31-2)23(32-3)13-21(16)27-24(17)29/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,34)(H,27,29)/t20-/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)=173.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.589 g/mol  logS: -6.25618  SlogP: 3.9259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07515  Sterimol/B1: 2.63006  Sterimol/B2: 2.746  Sterimol/B3: 5.48148
  Sterimol/B4: 11.3322  Sterimol/L: 19.5637 
 
 Surface and Volume Properties
  Accessible surface: 784.386  Positive charged surface: 598.747  Negative charged surface: 185.639  Volume: 450.75
  Hydrophobic surface: 659.259  Hydrophilic surface: 125.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.