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


ASINEX-ZINC00879950

 MMsINC code: MMs00205450
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S=C(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)NCC1OCCC1
InChI:   InChI=1/C19H25N3O4S/c1-25-15-4-5-17-13(10-15)9-14(18(24)21-17)12-22(6-7-23)19(27)20-11-16-3-2-8-26-16/h4-5,9-10,16,23H,2-3,6-8,11-12H2,1H3,(H,20,27)(H,21,24)/t16-/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)=83.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.12902  SlogP: 1.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564289  Sterimol/B1: 2.40242  Sterimol/B2: 3.50992  Sterimol/B3: 4.49671
  Sterimol/B4: 8.53436  Sterimol/L: 18.162 
 
 Surface and Volume Properties
  Accessible surface: 654.884  Positive charged surface: 494.172  Negative charged surface: 160.713  Volume: 367
  Hydrophobic surface: 497.499  Hydrophilic surface: 157.385
 
 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.