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NCID-ZINC01708307

 MMsINC code: MMs02336165
Type: Neutral
Formula: C5H9BrOS
SMILES:   BrC(CSCCO)=C
InChI:   InChI=1/C5H9BrOS/c1-5(6)4-8-3-2-7/h7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.096 g/mol  logS: -2.03519  SlogP: 1.7294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767881  Sterimol/B1: 2.41251  Sterimol/B2: 2.52151  Sterimol/B3: 3.44447
  Sterimol/B4: 4.92807  Sterimol/L: 11.9173 
 
 Surface and Volume Properties
  Accessible surface: 357.609  Positive charged surface: 186.244  Negative charged surface: 171.365  Volume: 149.625
  Hydrophobic surface: 236.327  Hydrophilic surface: 121.282
 
 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.