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


ASINEX-ZINC00037685

 MMsINC code: MMs00061933
Type: Neutral
Formula: C17H15NO3S
SMILES:   S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H15NO3S/c19-15-11-22-16(13-6-8-14(9-7-13)17(20)21)18(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21)/t16-/m1/s1

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)=56.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -4.18377  SlogP: 3.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151142  Sterimol/B1: 2.53105  Sterimol/B2: 3.72272  Sterimol/B3: 3.90552
  Sterimol/B4: 8.35777  Sterimol/L: 14.6677 
 
 Surface and Volume Properties
  Accessible surface: 525.382  Positive charged surface: 285.76  Negative charged surface: 239.622  Volume: 290.75
  Hydrophobic surface: 355.425  Hydrophilic surface: 169.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00061934
ASINEX-ZINC00037685