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


ENAMINE-ZINC03525222

 MMsINC code: MMs01491265
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C18H19N3O5S/c22-15-7-6-14(17(23)11-15)12-19-20-18(24)13-4-3-5-16(10-13)27(25,26)21-8-1-2-9-21/h3-7,10-12,22-23H,1-2,8-9H2,(H,20,24)/b19-12+

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)=89.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -3.28019  SlogP: 1.6462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420272  Sterimol/B1: 2.44153  Sterimol/B2: 3.72382  Sterimol/B3: 4.68045
  Sterimol/B4: 7.6859  Sterimol/L: 19.6282 
 
 Surface and Volume Properties
  Accessible surface: 638.294  Positive charged surface: 392.715  Negative charged surface: 245.579  Volume: 342.625
  Hydrophobic surface: 426.726  Hydrophilic surface: 211.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.