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


ASINEX-ZINC01199708

 MMsINC code: MMs00230851
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(NC(=O)C)cc1)c1c2c3c(ccc2)C(=O)Nc3cc1
InChI:   InChI=1/C19H15N3O4S/c1-11(23)20-12-5-7-13(8-6-12)22-27(25,26)17-10-9-16-18-14(17)3-2-4-15(18)19(24)21-16/h2-10,22H,1H3,(H,20,23)(H,21,24)

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)=87.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -5.45854  SlogP: 3.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204704  Sterimol/B1: 3.4692  Sterimol/B2: 4.31488  Sterimol/B3: 5.23139
  Sterimol/B4: 7.52207  Sterimol/L: 14.4168 
 
 Surface and Volume Properties
  Accessible surface: 583.247  Positive charged surface: 316.283  Negative charged surface: 260.056  Volume: 326.25
  Hydrophobic surface: 375.159  Hydrophilic surface: 208.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.