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


ENAMINE-ZINC05258402

 MMsINC code: MMs01602939
Type: Neutral
Formula: C14H11BrN4O3S
SMILES:   Brc1cc\2c(N=C(O)/C/2=N\Nc2ccc(S(=O)(=O)N)cc2)cc1
InChI:   InChI=1/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20)

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)=64.5397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.237 g/mol  logS: -4.89168  SlogP: 2.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152887  Sterimol/B1: 2.66204  Sterimol/B2: 3.32362  Sterimol/B3: 3.64401
  Sterimol/B4: 7.69554  Sterimol/L: 16.6963 
 
 Surface and Volume Properties
  Accessible surface: 568.168  Positive charged surface: 254.195  Negative charged surface: 313.973  Volume: 294.625
  Hydrophobic surface: 340.211  Hydrophilic surface: 227.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01602940
ENAMINE-ZINC05258402