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ACROSORGANICS-ZINC00167168

 MMsINC code: MMs00006413
Type: Neutral
Formula: C7H7BrS
SMILES:   Brc1ccc(SC)cc1
InChI:   InChI=1/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.103 g/mol  logS: -3.49667  SlogP: 3.171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189629  Sterimol/B1: 2.37489  Sterimol/B2: 2.3751  Sterimol/B3: 3.83447
  Sterimol/B4: 4.04797  Sterimol/L: 11.6232 
 
 Surface and Volume Properties
  Accessible surface: 342.998  Positive charged surface: 124.067  Negative charged surface: 218.932  Volume: 157.25
  Hydrophobic surface: 300.106  Hydrophilic surface: 42.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.