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PUBCHEM-ZINC01233334

 MMsINC code: MMs02790881
Type: Neutral
Formula: C18H16Br2N2O2S
SMILES:   Brc1cc(Br)c2c(nccc2)c1NS(=O)(=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H16Br2N2O2S/c1-10-7-11(2)18(12(3)8-10)25(23,24)22-17-15(20)9-14(19)13-5-4-6-21-16(13)17/h4-9,22H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.212 g/mol  logS: -6.6109  SlogP: 5.48586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236129  Sterimol/B1: 2.52961  Sterimol/B2: 4.04267  Sterimol/B3: 5.5872
  Sterimol/B4: 7.31784  Sterimol/L: 13.935 
 
 Surface and Volume Properties
  Accessible surface: 565.901  Positive charged surface: 265.92  Negative charged surface: 297.642  Volume: 355.25
  Hydrophobic surface: 503.492  Hydrophilic surface: 62.409
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.