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


ASINEX-ZINC04127714

 MMsINC code: MMs00306551
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO
InChI:   InChI=1/C22H25N3O3S/c1-15-4-7-18(8-5-15)23-22(29)25(10-3-11-26)14-17-12-16-6-9-19(28-2)13-20(16)24-21(17)27/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,29)(H,24,27)

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)=122.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.93355  SlogP: 3.42052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103171  Sterimol/B1: 2.39318  Sterimol/B2: 4.03913  Sterimol/B3: 5.23863
  Sterimol/B4: 9.9612  Sterimol/L: 17.7515 
 
 Surface and Volume Properties
  Accessible surface: 678.158  Positive charged surface: 455.3  Negative charged surface: 222.858  Volume: 391.5
  Hydrophobic surface: 517.736  Hydrophilic surface: 160.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.