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


IFLAB-ZINC00958455

 MMsINC code: MMs01982525
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(CC(OC(CC)C)=O)C(=O)c2c(C)c1C(=O)Nc1ccccc1C
InChI:   InChI=1/C21H23N3O4S/c1-5-13(3)28-16(25)10-24-11-22-20-17(21(24)27)14(4)18(29-20)19(26)23-15-9-7-6-8-12(15)2/h6-9,11,13H,5,10H2,1-4H3,(H,23,26)/t13-/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)=77.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.65496  SlogP: 4.07454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403822  Sterimol/B1: 2.22184  Sterimol/B2: 2.75584  Sterimol/B3: 4.74242
  Sterimol/B4: 6.6952  Sterimol/L: 20.5941 
 
 Surface and Volume Properties
  Accessible surface: 691.23  Positive charged surface: 417.225  Negative charged surface: 274.006  Volume: 382.625
  Hydrophobic surface: 539.636  Hydrophilic surface: 151.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.