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PUBCHEM-ZINC01129367

 MMsINC code: MMs02776033
Type: Neutral
Formula: C17H14BrNO2S3
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)CSc2ccccc2)cc1
InChI:   InChI=1/C17H14BrNO2S3/c18-16-10-11-17(23-16)24(20,21)19-14-8-6-13(7-9-14)12-22-15-4-2-1-3-5-15/h1-11,19H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.406 g/mol  logS: -7.20268  SlogP: 5.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542078  Sterimol/B1: 3.63483  Sterimol/B2: 4.03114  Sterimol/B3: 5.05272
  Sterimol/B4: 5.23786  Sterimol/L: 17.6292 
 
 Surface and Volume Properties
  Accessible surface: 628.46  Positive charged surface: 248.351  Negative charged surface: 380.109  Volume: 345.75
  Hydrophobic surface: 511.771  Hydrophilic surface: 116.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.