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


ASINEX-ZINC04133237

 MMsINC code: MMs00309014
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O4S/c1-26-16-5-6-18-14(11-16)10-15(19(25)22-18)13-23(7-3-8-24)20(28)21-12-17-4-2-9-27-17/h5-6,10-11,17,24H,2-4,7-9,12-13H2,1H3,(H,21,28)(H,22,25)/t17-/m0/s1

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)=76.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.33079  SlogP: 1.7686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592339  Sterimol/B1: 2.9443  Sterimol/B2: 3.08166  Sterimol/B3: 4.87406
  Sterimol/B4: 9.1696  Sterimol/L: 18.2295 
 
 Surface and Volume Properties
  Accessible surface: 694.031  Positive charged surface: 511.489  Negative charged surface: 182.542  Volume: 382.5
  Hydrophobic surface: 513.201  Hydrophilic surface: 180.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.