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


ENAMINE-ZINC03300315

 MMsINC code: MMs01358184
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(Nc1c2c(cccc2C(O)=O)ccc1)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C21H21NO4S/c1-12-11-13(2)15(4)20(14(12)3)27(25,26)22-18-10-6-8-16-7-5-9-17(19(16)18)21(23)24/h5-11,22H,1-4H3,(H,23,24)

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)=133.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -6.16278  SlogP: 4.57248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181487  Sterimol/B1: 2.11115  Sterimol/B2: 2.95277  Sterimol/B3: 5.61498
  Sterimol/B4: 7.75599  Sterimol/L: 15.1713 
 
 Surface and Volume Properties
  Accessible surface: 561.096  Positive charged surface: 312.444  Negative charged surface: 241.895  Volume: 349
  Hydrophobic surface: 460.112  Hydrophilic surface: 100.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01358185
ENAMINE-ZINC03300315