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PUBCHEM-ZINC00334112

 MMsINC code: MMs02657262
Type: Neutral
Formula: C6H5BrOS
SMILES:   Brc1cc(sc1C=O)C
InChI:   InChI=1/C6H5BrOS/c1-4-2-5(7)6(3-8)9-4/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.075 g/mol  logS: -2.60144  SlogP: 2.63152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222141  Sterimol/B1: 2.19257  Sterimol/B2: 2.51211  Sterimol/B3: 3.28511
  Sterimol/B4: 5.00673  Sterimol/L: 9.55342 
 
 Surface and Volume Properties
  Accessible surface: 327.121  Positive charged surface: 118.644  Negative charged surface: 208.477  Volume: 144.125
  Hydrophobic surface: 263.632  Hydrophilic surface: 63.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.