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


ENAMINE-ZINC02622371

 MMsINC code: MMs01256248
Type: Neutral
Formula: C20H18N2O4S
SMILES:   S(C(C(=O)c1cc(C)c(cc1)C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C20H18N2O4S/c1-11-4-5-14(8-12(11)2)18(23)13(3)27-20-22-21-19(26-20)15-6-7-16-17(9-15)25-10-24-16/h4-9,13H,10H2,1-3H3/t13-/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)=99.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -8.30445  SlogP: 4.44564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200424  Sterimol/B1: 2.40709  Sterimol/B2: 2.63154  Sterimol/B3: 4.35781
  Sterimol/B4: 6.39919  Sterimol/L: 21.2562 
 
 Surface and Volume Properties
  Accessible surface: 640.812  Positive charged surface: 355.433  Negative charged surface: 285.379  Volume: 347.25
  Hydrophobic surface: 444.533  Hydrophilic surface: 196.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.