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


PUBCHEM-ZINC04581397

 MMsINC code: MMs03137342
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(N1CCCC(C)C1C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO4S/c1-13-7-6-12-22(14(13)2)27(25,26)18-11-5-10-17-19(18)21(24)16-9-4-3-8-15(16)20(17)23/h3-5,8-11,13-14H,6-7,12H2,1-2H3/t13-,14-/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)=77.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -5.08169  SlogP: 3.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905337  Sterimol/B1: 2.2541  Sterimol/B2: 3.30611  Sterimol/B3: 5.87764
  Sterimol/B4: 7.10549  Sterimol/L: 16.3963 
 
 Surface and Volume Properties
  Accessible surface: 588.18  Positive charged surface: 342.287  Negative charged surface: 245.894  Volume: 347.25
  Hydrophobic surface: 454.998  Hydrophilic surface: 133.182
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.