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


SIAL-ZINC00389395

 MMsINC code: MMs03911898
Type: Neutral
Formula: C14H10BrN3OS
SMILES:   Brc1ccc(NC(Sc2[nH]c3c(n2)cccc3)=O)cc1
InChI:   InChI=1/C14H10BrN3OS/c15-9-5-7-10(8-6-9)16-14(19)20-13-17-11-3-1-2-4-12(11)18-13/h1-8H,(H,16,19)(H,17,18)

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)=53.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.224 g/mol  logS: -6.5705  SlogP: 4.6496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121497  Sterimol/B1: 2.51608  Sterimol/B2: 2.93411  Sterimol/B3: 3.99654
  Sterimol/B4: 5.34917  Sterimol/L: 17.0773 
 
 Surface and Volume Properties
  Accessible surface: 535.45  Positive charged surface: 238.566  Negative charged surface: 296.884  Volume: 272.375
  Hydrophobic surface: 443.738  Hydrophilic surface: 91.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.