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


PUBCHEM-ZINC01378941

 MMsINC code: MMs02800508
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(NC(=O)c2sc(nc2C)NC(=O)CC)cc1
InChI:   InChI=1/C14H14BrN3O2S/c1-3-11(19)18-14-16-8(2)12(21-14)13(20)17-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,17,20)(H,16,18,19)

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)=53.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -4.79416  SlogP: 3.81482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164761  Sterimol/B1: 2.50362  Sterimol/B2: 2.53305  Sterimol/B3: 2.7911
  Sterimol/B4: 7.85812  Sterimol/L: 18.6415 
 
 Surface and Volume Properties
  Accessible surface: 573.873  Positive charged surface: 296.637  Negative charged surface: 277.236  Volume: 293.125
  Hydrophobic surface: 449.656  Hydrophilic surface: 124.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.