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


ASINEX-ZINC00849070

 MMsINC code: MMs00191507
Type: Tautomer
Formula: C22H20N2O3S
SMILES:   s1c2c(nc1N1C(\C(=C(\O)/C)\C(=O)C1=O)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C22H20N2O3S/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)25)20(26)21(27)24(19)22-23-16-6-4-5-7-17(16)28-22/h4-12,19,25H,1-3H3/b18-13+/t19-/m1/s1

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)=90.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.71713  SlogP: 5.0042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125216  Sterimol/B1: 2.5394  Sterimol/B2: 3.42368  Sterimol/B3: 5.045
  Sterimol/B4: 9.83662  Sterimol/L: 14.7102 
 
 Surface and Volume Properties
  Accessible surface: 637.859  Positive charged surface: 372.18  Negative charged surface: 265.679  Volume: 365.375
  Hydrophobic surface: 470.433  Hydrophilic surface: 167.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00191504
ASINEX-ZINC00849070