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PUBCHEM-ZINC00346565

 MMsINC code: MMs02660432
Type: Neutral
Formula: C13H11BrOS
SMILES:   Brc1ccccc1Sc1ccccc1CO
InChI:   InChI=1/C13H11BrOS/c14-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-15/h1-8,15H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.2 g/mol  logS: -5.09155  SlogP: 4.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113755  Sterimol/B1: 2.54121  Sterimol/B2: 3.28105  Sterimol/B3: 5.15483
  Sterimol/B4: 5.94113  Sterimol/L: 12.9729 
 
 Surface and Volume Properties
  Accessible surface: 447.325  Positive charged surface: 223.028  Negative charged surface: 224.297  Volume: 239.125
  Hydrophobic surface: 371.966  Hydrophilic surface: 75.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.