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IBS-ZINC01172219

 MMsINC code: MMs01762085
Type: Neutral
Formula: C16H14BrN3O4S
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/NS(=O)(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C16H14BrN3O4S/c1-2-24-11-4-6-12(7-5-11)25(22,23)20-19-15-13-9-10(17)3-8-14(13)18-16(15)21/h3-9,20H,2H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.275 g/mol  logS: -5.63035  SlogP: 2.4825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591681  Sterimol/B1: 2.62172  Sterimol/B2: 3.60362  Sterimol/B3: 5.42265
  Sterimol/B4: 6.51113  Sterimol/L: 17.6968 
 
 Surface and Volume Properties
  Accessible surface: 619.192  Positive charged surface: 287.501  Negative charged surface: 331.691  Volume: 325
  Hydrophobic surface: 424.55  Hydrophilic surface: 194.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.