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PUBCHEM-ZINC00397149

MMsINC code: MMs02673914

Type: Neutral
Formula: C8H9BrS
SMILES:   Brc1ccccc1CSC
InChI:   InChI=1/C8H9BrS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.13 g/mol  logS: -3.44071  SlogP: 3.5785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499388  Sterimol/B1: 2.74041  Sterimol/B2: 3.0789  Sterimol/B3: 3.57505
  Sterimol/B4: 5.04157  Sterimol/L: 11.5344 
 
 Surface and Volume Properties
  Accessible surface: 367.62  Positive charged surface: 165.333  Negative charged surface: 202.287  Volume: 172.75
  Hydrophobic surface: 330.388  Hydrophilic surface: 37.232
 
 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.