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


ASINEX-ZINC00895740

 MMsINC code: MMs00211205
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(N(CC(O)Cn1nc(cc1C)C)c1ccc(cc1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O3S/c1-18-8-11-23(12-9-18)28(17-24(29)16-27-20(3)14-19(2)26-27)32(30,31)25-13-10-21-6-4-5-7-22(21)15-25/h4-15,24,29H,16-17H2,1-3H3/t24-/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)=121.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.02273  SlogP: 4.48436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457545  Sterimol/B1: 1.97043  Sterimol/B2: 3.35466  Sterimol/B3: 4.44326
  Sterimol/B4: 11.1383  Sterimol/L: 19.4702 
 
 Surface and Volume Properties
  Accessible surface: 723.539  Positive charged surface: 403.766  Negative charged surface: 309.526  Volume: 428
  Hydrophobic surface: 643.191  Hydrophilic surface: 80.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.