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


NIH-ZINC06577677

 MMsINC code: MMs02541998
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)c1ccc(OC)cc1)c1c(n(nc1C)C
)C
InChI:   InChI=1/C24H28N4O4S/c1-16-14-19-8-6-7-9-22(19)28(16)23(29)15-27(20-10-12-21(32-5)13-11-20)33(30,31)24-17(2)25-26(4)18(24)3/h6-13,16H,14-15H2,1-5H3/t16-/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)=139.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.53103  SlogP: 3.57781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188333  Sterimol/B1: 3.96217  Sterimol/B2: 5.0392  Sterimol/B3: 5.89525
  Sterimol/B4: 8.64085  Sterimol/L: 15.5818 
 
 Surface and Volume Properties
  Accessible surface: 721.122  Positive charged surface: 478.581  Negative charged surface: 242.542  Volume: 436.25
  Hydrophobic surface: 617.173  Hydrophilic surface: 103.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.