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


MAYBRIDGE-ZINC00153504

 MMsINC code: MMs02142402
Type: Neutral
Formula: C18H20N2O3S
SMILES:   s1cccc1-c1cc(cnc1)C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C18H20N2O3S/c1-2-23-18(22)13-5-7-20(8-6-13)17(21)15-10-14(11-19-12-15)16-4-3-9-24-16/h3-4,9-13H,2,5-8H2,1H3

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)=72.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.26005  SlogP: 3.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08573  Sterimol/B1: 2.33339  Sterimol/B2: 3.31173  Sterimol/B3: 4.57371
  Sterimol/B4: 8.59265  Sterimol/L: 16.1943 
 
 Surface and Volume Properties
  Accessible surface: 600.003  Positive charged surface: 389.267  Negative charged surface: 210.737  Volume: 323.5
  Hydrophobic surface: 494.626  Hydrophilic surface: 105.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.