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


ASINEX-ZINC06678451

 MMsINC code: MMs00442640
Type: Neutral
Formula: C18H17N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C18H17N3OS/c1-10-15-16(23-11(2)18(22)19-17(15)21-20-10)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,1-2H3,(H2,19,20,21,22)/t11-,16+/m0/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)=133.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.42 g/mol  logS: -5.73493  SlogP: 4.13002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111734  Sterimol/B1: 3.1  Sterimol/B2: 3.59747  Sterimol/B3: 4.71104
  Sterimol/B4: 7.25898  Sterimol/L: 15.1846 
 
 Surface and Volume Properties
  Accessible surface: 517.943  Positive charged surface: 299.186  Negative charged surface: 213.811  Volume: 299
  Hydrophobic surface: 361.573  Hydrophilic surface: 156.37
 
 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.