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


ASINEX-ZINC04986930

 MMsINC code: MMs00423556
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(C)c1ccc(NC(=O)C2N(CC(O)C2)C(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C19H21N3O3S/c1-26-16-9-7-14(8-10-16)20-18(24)17-11-15(23)12-22(17)19(25)21-13-5-3-2-4-6-13/h2-10,15,17,23H,11-12H2,1H3,(H,20,24)(H,21,25)/t15-,17+/m1/s1

Download   format file 
Drug Similarity  |  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)=97.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.4881  SlogP: 3.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143648  Sterimol/B1: 1.969  Sterimol/B2: 4.02641  Sterimol/B3: 6.25941
  Sterimol/B4: 9.06426  Sterimol/L: 15.5484 
 
 Surface and Volume Properties
  Accessible surface: 644.325  Positive charged surface: 382.712  Negative charged surface: 261.613  Volume: 348.375
  Hydrophobic surface: 492.417  Hydrophilic surface: 151.908
 
 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.