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


ASINEX-ZINC00891152

 MMsINC code: MMs00209460
Type: Neutral
Formula: C23H25N3O4S
SMILES:   S=C(Nc1ccccc1CC)N(Cc1cc2c(nc1O)cc1OCCOc1c2)CCO
InChI:   InChI=1/C23H25N3O4S/c1-2-15-5-3-4-6-18(15)25-23(31)26(7-8-27)14-17-11-16-12-20-21(30-10-9-29-20)13-19(16)24-22(17)28/h3-6,11-13,27H,2,7-10,14H2,1H3,(H,24,28)(H,25,31)

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)=145.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.536 g/mol  logS: -5.80428  SlogP: 3.73167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137393  Sterimol/B1: 2.53755  Sterimol/B2: 4.05618  Sterimol/B3: 6.98818
  Sterimol/B4: 8.43706  Sterimol/L: 15.9973 
 
 Surface and Volume Properties
  Accessible surface: 691.911  Positive charged surface: 468.608  Negative charged surface: 218.873  Volume: 407.375
  Hydrophobic surface: 503.984  Hydrophilic surface: 187.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.