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PUBCHEM-ZINC03254249

 MMsINC code: MMs03009736
Type: Neutral
Formula: C16H12Br2N2O2S
SMILES:   Brc1cc(NC(=S)NC(=O)\C=C\c2ccccc2)cc(Br)c1O
InChI:   InChI=1/C16H12Br2N2O2S/c17-12-8-11(9-13(18)15(12)22)19-16(23)20-14(21)7-6-10-4-2-1-3-5-10/h1-9,22H,(H2,19,20,21,23)/b7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.158 g/mol  logS: -7.14301  SlogP: 4.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126188  Sterimol/B1: 3.21543  Sterimol/B2: 3.68994  Sterimol/B3: 3.72123
  Sterimol/B4: 5.46333  Sterimol/L: 19.3289 
 
 Surface and Volume Properties
  Accessible surface: 620.052  Positive charged surface: 239.251  Negative charged surface: 380.801  Volume: 333
  Hydrophobic surface: 467.591  Hydrophilic surface: 152.461
 
 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
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Ions/Tautomers related molecules: no related molecules available.