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


KEYORGANICS-ZINC03105977

 MMsINC code: MMs02112496
Type: Neutral
Formula: C21H24N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCN1CC2=C(CC1)c1c(CC2)cccc1
InChI:   InChI=1/C21H24N2O2S/c22-26(24,25)19-9-5-16(6-10-19)11-13-23-14-12-21-18(15-23)8-7-17-3-1-2-4-20(17)21/h1-6,9-10H,7-8,11-15H2,(H2,22,24,25)

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)=49.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -4.24731  SlogP: 2.98214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339511  Sterimol/B1: 3.48674  Sterimol/B2: 3.50627  Sterimol/B3: 3.74985
  Sterimol/B4: 5.54059  Sterimol/L: 20.596 
 
 Surface and Volume Properties
  Accessible surface: 637.522  Positive charged surface: 396.789  Negative charged surface: 240.733  Volume: 353.375
  Hydrophobic surface: 496.712  Hydrophilic surface: 140.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02112497
KEYORGANICS-ZINC03105977