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


PUBCHEM-ZINC02764301

 MMsINC code: MMs02919602
Type: Neutral
Formula: C22H30N2O2S2
SMILES:   S(=O)(=O)(C1CCCCC1Sc1nc(cc(n1)C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S2/c1-15-14-16(2)24-21(23-15)27-19-8-6-7-9-20(19)28(25,26)18-12-10-17(11-13-18)22(3,4)5/h10-14,19-20H,6-9H2,1-5H3/t19-,20+/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)=82.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.626 g/mol  logS: -7.44819  SlogP: 5.26814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761232  Sterimol/B1: 2.53913  Sterimol/B2: 2.55558  Sterimol/B3: 6.36359
  Sterimol/B4: 6.84307  Sterimol/L: 19.2195 
 
 Surface and Volume Properties
  Accessible surface: 685.943  Positive charged surface: 436.052  Negative charged surface: 249.891  Volume: 400.625
  Hydrophobic surface: 552.265  Hydrophilic surface: 133.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.