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


IFLAB-ZINC04063098

 MMsINC code: MMs02011522
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1c2ncccc2nc1-c1cc(C)c(NC(=O)CCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H21N3O2S/c1-15-14-17(22-26-20-4-3-13-24-23(20)29-22)8-11-19(15)25-21(27)12-7-16-5-9-18(28-2)10-6-16/h3-6,8-11,13-14H,7,12H2,1-2H3,(H,25,27)

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)=112.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.38624  SlogP: 5.24659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167089  Sterimol/B1: 2.15867  Sterimol/B2: 3.37347  Sterimol/B3: 3.74151
  Sterimol/B4: 7.80127  Sterimol/L: 24.6373 
 
 Surface and Volume Properties
  Accessible surface: 704.004  Positive charged surface: 441.549  Negative charged surface: 262.454  Volume: 384.25
  Hydrophobic surface: 611.897  Hydrophilic surface: 92.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.