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


PUBCHEM-ZINC04537406

 MMsINC code: MMs03131184
Type: Neutral
Formula: C21H22N2O3S2
SMILES:   S1\C(=N/S(=O)(=O)c2ccccc2)\N(C(=O)C1c1ccccc1)C1CCCCC1
InChI:   InChI=1/C21H22N2O3S2/c24-20-19(16-10-4-1-5-11-16)27-21(23(20)17-12-6-2-7-13-17)22-28(25,26)18-14-8-3-9-15-18/h1,3-5,8-11,14-15,17,19H,2,6-7,12-13H2/b22-21+/t19-/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)=134.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -6.62187  SlogP: 4.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135135  Sterimol/B1: 2.88882  Sterimol/B2: 3.11524  Sterimol/B3: 5.09622
  Sterimol/B4: 8.29746  Sterimol/L: 17.3016 
 
 Surface and Volume Properties
  Accessible surface: 630.978  Positive charged surface: 345.146  Negative charged surface: 285.832  Volume: 371
  Hydrophobic surface: 535.436  Hydrophilic surface: 95.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.