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


ASINEX-ZINC04133056

 MMsINC code: MMs00308919
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCCO)NCCCOC
InChI:   InChI=1/C20H29N3O4S/c1-3-27-17-6-7-18-15(13-17)12-16(19(25)22-18)14-23(9-5-10-24)20(28)21-8-4-11-26-2/h6-7,12-13,24H,3-5,8-11,14H2,1-2H3,(H,21,28)(H,22,25)

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)=61.1261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -4.30739  SlogP: 2.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528132  Sterimol/B1: 3.63325  Sterimol/B2: 4.26013  Sterimol/B3: 4.42104
  Sterimol/B4: 9.51715  Sterimol/L: 18.8873 
 
 Surface and Volume Properties
  Accessible surface: 733.702  Positive charged surface: 541.16  Negative charged surface: 192.542  Volume: 393.75
  Hydrophobic surface: 531.071  Hydrophilic surface: 202.631
 
 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.