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


ENAMINE-ZINC03441788

 MMsINC code: MMs01444592
Type: Neutral
Formula: C21H19NO4S
SMILES:   S(=O)(=O)(NC(c1ccccc1)c1ccccc1)c1cc(C(O)=O)c(cc1)C
InChI:   InChI=1/C21H19NO4S/c1-15-12-13-18(14-19(15)21(23)24)27(25,26)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20,22H,1H3,(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)=57.9438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -5.20198  SlogP: 3.85662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216067  Sterimol/B1: 4.70002  Sterimol/B2: 4.72256  Sterimol/B3: 5.13155
  Sterimol/B4: 5.38157  Sterimol/L: 15.7463 
 
 Surface and Volume Properties
  Accessible surface: 578.492  Positive charged surface: 314.386  Negative charged surface: 264.106  Volume: 349.625
  Hydrophobic surface: 431.739  Hydrophilic surface: 146.753
 
 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


MMs01444593
ENAMINE-ZINC03441788