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


CHEMBRIDGE-ZINC04949398

 MMsINC code: MMs00813204
Type: Neutral
Formula: C15H16N2O4S
SMILES:   S=C1N(C)C(=O)/C(/N1CC(OC)=O)=C\c1ccc(OC)cc1
InChI:   InChI=1/C15H16N2O4S/c1-16-14(19)12(17(15(16)22)9-13(18)21-3)8-10-4-6-11(20-2)7-5-10/h4-8H,9H2,1-3H3/b12-8-

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)=102.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.369 g/mol  logS: -4.19822  SlogP: 1.268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0774794  Sterimol/B1: 2.80701  Sterimol/B2: 3.90483  Sterimol/B3: 5.17105
  Sterimol/B4: 5.6283  Sterimol/L: 14.8084 
 
 Surface and Volume Properties
  Accessible surface: 514.375  Positive charged surface: 356.22  Negative charged surface: 158.155  Volume: 290.75
  Hydrophobic surface: 381.848  Hydrophilic surface: 132.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.