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PUBCHEM-ZINC05521523

 MMsINC code: MMs03296158
Type: Neutral
Formula: C9H6Br2N4OS
SMILES:   Brc1cc(Br)cc2c1[nH]c(O)c2N=NC(=S)N
InChI:   InChI=1/C9H6Br2N4OS/c10-3-1-4-6(5(11)2-3)13-8(16)7(4)14-15-9(12)17/h1-2,13,16H,(H2,12,17)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.048 g/mol  logS: -5.26172  SlogP: 3.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00290348  Sterimol/B1: 2.33268  Sterimol/B2: 2.33331  Sterimol/B3: 3.94761
  Sterimol/B4: 6.03244  Sterimol/L: 13.4942 
 
 Surface and Volume Properties
  Accessible surface: 488.176  Positive charged surface: 152.113  Negative charged surface: 329.679  Volume: 244.875
  Hydrophobic surface: 280.501  Hydrophilic surface: 207.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.