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


ASINEX-ZINC00414601

 MMsINC code: MMs00130583
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S=C(NC1c2c(CC1O)cccc2)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H18N2O3S/c1-23-17(22)11-6-8-13(9-7-11)19-18(24)20-16-14-5-3-2-4-12(14)10-15(16)21/h2-9,15-16,21H,10H2,1H3,(H2,19,20,24)/t15-,16+/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)=122.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.77579  SlogP: 2.51337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540549  Sterimol/B1: 3.87893  Sterimol/B2: 3.91006  Sterimol/B3: 4.58446
  Sterimol/B4: 5.77246  Sterimol/L: 17.811 
 
 Surface and Volume Properties
  Accessible surface: 590.088  Positive charged surface: 376.185  Negative charged surface: 213.902  Volume: 318.75
  Hydrophobic surface: 434.967  Hydrophilic surface: 155.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.