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KEYORGANICS-ZINC00153411

 MMsINC code: MMs02092623
Type: Neutral
Formula: C6H4BrClOS
SMILES:   BrCC(=O)c1sccc1Cl
InChI:   InChI=1/C6H4BrClOS/c7-3-5(9)6-4(8)1-2-10-6/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.52 g/mol  logS: -3.32428  SlogP: 2.9791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222122  Sterimol/B1: 2.37399  Sterimol/B2: 2.37611  Sterimol/B3: 4.02428
  Sterimol/B4: 4.44196  Sterimol/L: 11.0819 
 
 Surface and Volume Properties
  Accessible surface: 352.851  Positive charged surface: 93.313  Negative charged surface: 259.538  Volume: 161.375
  Hydrophobic surface: 233.831  Hydrophilic surface: 119.02
 
 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.