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


APOLLO-ZINC00152882

 MMsINC code: MMs00043854
Type: Neutral
Formula: C12H16BrNO3S
SMILES:   BrC(C(=O)Nc1sc(cc1C(OCC)=O)CC)C
InChI:   InChI=1/C12H16BrNO3S/c1-4-8-6-9(12(16)17-5-2)11(18-8)14-10(15)7(3)13/h6-7H,4-5H2,1-3H3,(H,14,15)/t7-/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)=41.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.234 g/mol  logS: -4.19682  SlogP: 3.62897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589344  Sterimol/B1: 2.42085  Sterimol/B2: 2.48677  Sterimol/B3: 4.95666
  Sterimol/B4: 9.69102  Sterimol/L: 13.9628 
 
 Surface and Volume Properties
  Accessible surface: 546.581  Positive charged surface: 314.333  Negative charged surface: 232.248  Volume: 270.625
  Hydrophobic surface: 338.237  Hydrophilic surface: 208.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.