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


ASINEX-ZINC04240735

 MMsINC code: MMs00321258
Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1cccc1CN(C(C(=O)NC1CCCC1)c1ccc(cc1)C)C(=O)c1occc1
InChI:   InChI=1/C24H26N2O3S/c1-17-10-12-18(13-11-17)22(23(27)25-19-6-2-3-7-19)26(16-20-8-5-15-30-20)24(28)21-9-4-14-29-21/h4-5,8-15,19,22H,2-3,6-7,16H2,1H3,(H,25,27)/t22-/m1/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)=139.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.12147  SlogP: 5.45392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12564  Sterimol/B1: 2.09917  Sterimol/B2: 2.98  Sterimol/B3: 4.82459
  Sterimol/B4: 12.9622  Sterimol/L: 16.1764 
 
 Surface and Volume Properties
  Accessible surface: 683.778  Positive charged surface: 401.035  Negative charged surface: 282.742  Volume: 405.375
  Hydrophobic surface: 637.182  Hydrophilic surface: 46.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.