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


ENAMINE-ZINC06541738

 MMsINC code: MMs01669386
Type: Neutral
Formula: C18H15N3O5S
SMILES:   s1c(cc(C(OCC)=O)c1NC=C1C(=O)NC(=O)NC1=O)-c1ccccc1
InChI:   InChI=1/C18H15N3O5S/c1-2-26-17(24)11-8-13(10-6-4-3-5-7-10)27-16(11)19-9-12-14(22)20-18(25)21-15(12)23/h3-9,19H,2H2,1H3,(H2,20,21,22,23,25)

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)=19.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -5.46988  SlogP: 2.2536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509728  Sterimol/B1: 2.38842  Sterimol/B2: 2.43308  Sterimol/B3: 2.50095
  Sterimol/B4: 11.6373  Sterimol/L: 17.8886 
 
 Surface and Volume Properties
  Accessible surface: 626.167  Positive charged surface: 343.773  Negative charged surface: 282.393  Volume: 328.875
  Hydrophobic surface: 380.966  Hydrophilic surface: 245.201
 
 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: no related molecules available.