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


ASINEX-ZINC04160411

 MMsINC code: MMs00311859
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccccc1)NC
InChI:   InChI=1/C20H19N3O3S/c1-21-20(27)23(10-13-5-3-2-4-6-13)11-15-7-14-8-17-18(26-12-25-17)9-16(14)22-19(15)24/h2-9H,10-12H2,1H3,(H,21,27)(H,22,24)

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)=74.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -5.30916  SlogP: 3.0237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510343  Sterimol/B1: 2.22387  Sterimol/B2: 3.26801  Sterimol/B3: 4.32332
  Sterimol/B4: 9.305  Sterimol/L: 17.2974 
 
 Surface and Volume Properties
  Accessible surface: 606.623  Positive charged surface: 390.406  Negative charged surface: 216.217  Volume: 349.125
  Hydrophobic surface: 434.836  Hydrophilic surface: 171.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.