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


ASINEX-ZINC03071884

 MMsINC code: MMs00285386
Type: Neutral
Formula: C20H17NO4S2
SMILES:   S1\C(=C/c2cc(OC)ccc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C20H17NO4S2/c1-25-15-9-5-8-14(10-15)12-17-18(22)21(20(26)27-17)16(19(23)24)11-13-6-3-2-4-7-13/h2-10,12,16H,11H2,1H3,(H,23,24)/b17-12-/t16-/m0/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)=123.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -6.11354  SlogP: 3.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139946  Sterimol/B1: 2.77805  Sterimol/B2: 5.67271  Sterimol/B3: 5.81929
  Sterimol/B4: 6.88551  Sterimol/L: 14.7783 
 
 Surface and Volume Properties
  Accessible surface: 619.448  Positive charged surface: 328.603  Negative charged surface: 290.845  Volume: 351.25
  Hydrophobic surface: 428.909  Hydrophilic surface: 190.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00285387
ASINEX-ZINC03071884