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


PUBCHEM-ZINC02799146

 MMsINC code: MMs02929833
Type: Neutral
Formula: C20H28N2O3S
SMILES:   S(=O)(=O)(NC)c1ccc(NC(=O)C23CC4(CC(C2)(CC(C3)C4)C)C)cc1
InChI:   InChI=1/C20H28N2O3S/c1-18-8-14-9-19(2,11-18)13-20(10-14,12-18)17(23)22-15-4-6-16(7-5-15)26(24,25)21-3/h4-7,14,21H,8-13H2,1-3H3,(H,22,23)/t14-,18+,19-,20-

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)=69.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.521 g/mol  logS: -5.85326  SlogP: 3.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826006  Sterimol/B1: 2.34512  Sterimol/B2: 2.51844  Sterimol/B3: 5.7961
  Sterimol/B4: 7.109  Sterimol/L: 16.7099 
 
 Surface and Volume Properties
  Accessible surface: 606.887  Positive charged surface: 414.533  Negative charged surface: 192.354  Volume: 354.25
  Hydrophobic surface: 454.994  Hydrophilic surface: 151.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.