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


ASINEX-ZINC04160499

 MMsINC code: MMs00311965
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCO)NCC(C)C
InChI:   InChI=1/C19H25N3O4S/c1-12(2)10-20-19(27)22(3-4-23)11-14-7-13-8-16-17(26-6-5-25-16)9-15(13)21-18(14)24/h7-9,12,23H,3-6,10-11H2,1-2H3,(H,20,27)(H,21,24)

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)=91.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.36397  SlogP: 1.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072156  Sterimol/B1: 2.42639  Sterimol/B2: 2.95012  Sterimol/B3: 5.49266
  Sterimol/B4: 8.38735  Sterimol/L: 18.2772 
 
 Surface and Volume Properties
  Accessible surface: 640.874  Positive charged surface: 470.866  Negative charged surface: 170.009  Volume: 367
  Hydrophobic surface: 438.037  Hydrophilic surface: 202.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.