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


CHEMBRIDGE-ZINC04949440

 MMsINC code: MMs00813249
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S=C1NC(C(C(OCC=C)=O)=C(N1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H18N2O4S/c1-4-9-23-16(21)13-10(2)18-17(24)19-14(13)11-5-7-12(8-6-11)15(20)22-3/h4-8,14H,1,9H2,2-3H3,(H2,18,19,24)/t14-/m0/s1

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)=52.7751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -4.61216  SlogP: 2.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148022  Sterimol/B1: 2.39239  Sterimol/B2: 5.50223  Sterimol/B3: 6.26694
  Sterimol/B4: 7.14014  Sterimol/L: 14.4837 
 
 Surface and Volume Properties
  Accessible surface: 583.938  Positive charged surface: 354.655  Negative charged surface: 229.283  Volume: 319.25
  Hydrophobic surface: 361.67  Hydrophilic surface: 222.268
 
 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: no related molecules available.