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


PUBCHEM-ZINC05909266

 MMsINC code: MMs03440355
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)\C=C/c1sccc1)CC
InChI:   InChI=1/C18H20N2O2S2/c1-2-11-5-7-13-14(10-11)24-18(16(13)17(19)22)20-15(21)8-6-12-4-3-9-23-12/h3-4,6,8-9,11H,2,5,7,10H2,1H3,(H2,19,22)(H,20,21)/b8-6-/t11-/m0/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)=92.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.00374  SlogP: 4.07524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435321  Sterimol/B1: 2.40793  Sterimol/B2: 2.95673  Sterimol/B3: 3.80864
  Sterimol/B4: 9.21496  Sterimol/L: 15.4277 
 
 Surface and Volume Properties
  Accessible surface: 601.026  Positive charged surface: 364.56  Negative charged surface: 236.466  Volume: 330
  Hydrophobic surface: 461.682  Hydrophilic surface: 139.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.