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CHEMDIV-ZINC00762946

 MMsINC code: MMs00858753
Type: Neutral
Formula: C15H10Br2N2O2S
SMILES:   Brc1cc(Br)c2c(nccc2)c1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H10Br2N2O2S/c16-12-9-13(17)15(14-11(12)7-4-8-18-14)19-22(20,21)10-5-2-1-3-6-10/h1-9,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.131 g/mol  logS: -5.81604  SlogP: 4.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244628  Sterimol/B1: 2.98978  Sterimol/B2: 4.85779  Sterimol/B3: 5.19489
  Sterimol/B4: 6.28823  Sterimol/L: 12.911 
 
 Surface and Volume Properties
  Accessible surface: 521.772  Positive charged surface: 208.37  Negative charged surface: 309.753  Volume: 307.375
  Hydrophobic surface: 446.503  Hydrophilic surface: 75.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.