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


ENAMINE-ZINC03886819

 MMsINC code: MMs01528137
Type: Neutral
Formula: C12H13BrN2O3S
SMILES:   BrCC=1NC(=O)NC(C=1C(OCC)=O)c1sccc1
InChI:   InChI=1/C12H13BrN2O3S/c1-2-18-11(16)9-7(6-13)14-12(17)15-10(9)8-4-3-5-19-8/h3-5,10H,2,6H2,1H3,(H2,14,15,17)/t10-/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)=8.08501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.217 g/mol  logS: -3.73761  SlogP: 2.4096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.185059  Sterimol/B1: 3.03514  Sterimol/B2: 4.47293  Sterimol/B3: 4.98077
  Sterimol/B4: 6.77844  Sterimol/L: 12.5537 
 
 Surface and Volume Properties
  Accessible surface: 503.12  Positive charged surface: 247.655  Negative charged surface: 255.465  Volume: 266.375
  Hydrophobic surface: 268.252  Hydrophilic surface: 234.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.