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


ASINEX-ZINC04160451

 MMsINC code: MMs00311901
Type: Neutral
Formula: C22H29N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)C1CCCCC1)NCCCC
InChI:   InChI=1/C22H29N3O3S/c1-2-3-9-23-22(29)25(17-7-5-4-6-8-17)13-16-10-15-11-19-20(28-14-27-19)12-18(15)24-21(16)26/h10-12,17H,2-9,13-14H2,1H3,(H,23,29)(H,24,26)

Download   format file 
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)=99.2819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -6.0566  SlogP: 4.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747522  Sterimol/B1: 2.2762  Sterimol/B2: 3.63689  Sterimol/B3: 4.11395
  Sterimol/B4: 11.0209  Sterimol/L: 18.3937 
 
 Surface and Volume Properties
  Accessible surface: 681.628  Positive charged surface: 491.209  Negative charged surface: 190.419  Volume: 397.125
  Hydrophobic surface: 511.531  Hydrophilic surface: 170.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.