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PUBCHEM-ZINC02513314

MMsINC code: MMs02891300

Type: Neutral
Formula: C5H5BrS
SMILES:   BrCc1ccsc1
InChI:   InChI=1/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.065 g/mol  logS: -2.10572  SlogP: 2.9094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108117  Sterimol/B1: 2.19826  Sterimol/B2: 2.55122  Sterimol/B3: 3.8042
  Sterimol/B4: 4.5206  Sterimol/L: 9.0341 
 
 Surface and Volume Properties
  Accessible surface: 300.417  Positive charged surface: 99.4861  Negative charged surface: 200.931  Volume: 127.125
  Hydrophobic surface: 201.455  Hydrophilic surface: 98.962
 
 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.