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


ASINEX-ZINC00094154

 MMsINC code: MMs00073776
Type: Neutral
Formula: C10H9BrN2O2S
SMILES:   Brc1cc2[nH]c(SC(C(O)=O)C)nc2cc1
InChI:   InChI=1/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/t5-/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)=25.3058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.164 g/mol  logS: -4.84116  SlogP: 2.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368677  Sterimol/B1: 2.37602  Sterimol/B2: 3.15245  Sterimol/B3: 3.67767
  Sterimol/B4: 4.84454  Sterimol/L: 15.5758 
 
 Surface and Volume Properties
  Accessible surface: 455.193  Positive charged surface: 202.504  Negative charged surface: 252.689  Volume: 223.375
  Hydrophobic surface: 267.341  Hydrophilic surface: 187.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00073777
ASINEX-ZINC00094154