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ENAMINE-ZINC06587009

 MMsINC code: MMs01678800
Type: Neutral
Formula: C14H12BrN3O3S
SMILES:   Brc1cc(S(=O)(=O)Nc2cc3c([nH]nc3)cc2)ccc1OC
InChI:   InChI=1/C14H12BrN3O3S/c1-21-14-5-3-11(7-12(14)15)22(19,20)18-10-2-4-13-9(6-10)8-16-17-13/h2-8,18H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.238 g/mol  logS: -4.47021  SlogP: 3.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169715  Sterimol/B1: 2.90208  Sterimol/B2: 3.84427  Sterimol/B3: 5.23969
  Sterimol/B4: 7.33429  Sterimol/L: 13.4962 
 
 Surface and Volume Properties
  Accessible surface: 532.044  Positive charged surface: 282.408  Negative charged surface: 244.721  Volume: 288.75
  Hydrophobic surface: 389.735  Hydrophilic surface: 142.309
 
 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
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Ions/Tautomers related molecules: no related molecules available.