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


CHEMBRIDGE-ZINC00187031

 MMsINC code: MMs00594070
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(OC)ccc1
InChI:   InChI=1/C15H18N2O3S/c1-4-20-14(18)12-9(2)16-15(21)17-13(12)10-6-5-7-11(8-10)19-3/h5-8,13H,4H2,1-3H3,(H2,16,17,21)/t13-/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)=45.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.11179  SlogP: 2.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132359  Sterimol/B1: 2.39664  Sterimol/B2: 3.11301  Sterimol/B3: 4.23018
  Sterimol/B4: 8.80624  Sterimol/L: 13.7146 
 
 Surface and Volume Properties
  Accessible surface: 522.088  Positive charged surface: 329.712  Negative charged surface: 192.376  Volume: 286.875
  Hydrophobic surface: 356.583  Hydrophilic surface: 165.505
 
 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.