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


CHEMBLOCK-ZINC04008648

 MMsINC code: MMs00541467
Type: Neutral
Formula: C13H15BrN2O4S
SMILES:   Brc1sc(cc1)C1NC(=O)NC(C)=C1C(OCCOC)=O
InChI:   InChI=1/C13H15BrN2O4S/c1-7-10(12(17)20-6-5-19-2)11(16-13(18)15-7)8-3-4-9(14)21-8/h3-4,11H,5-6H2,1-2H3,(H2,15,16,18)/t11-/m0/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)=28.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.243 g/mol  logS: -3.86852  SlogP: 2.4236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121108  Sterimol/B1: 2.56513  Sterimol/B2: 4.17258  Sterimol/B3: 4.21174
  Sterimol/B4: 8.42655  Sterimol/L: 13.3493 
 
 Surface and Volume Properties
  Accessible surface: 526.623  Positive charged surface: 298.096  Negative charged surface: 228.526  Volume: 289.875
  Hydrophobic surface: 407.255  Hydrophilic surface: 119.368
 
 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.