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ENAMINE-ZINC01736478

 MMsINC code: MMs01243731
Type: Neutral
Formula: C8H8BrClO2S
SMILES:   Brc1ccc(S(=O)(=O)CCCl)cc1
InChI:   InChI=1/C8H8BrClO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.573 g/mol  logS: -3.38124  SlogP: 2.4616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990264  Sterimol/B1: 2.42036  Sterimol/B2: 3.20602  Sterimol/B3: 4.10313
  Sterimol/B4: 4.81625  Sterimol/L: 13.7295 
 
 Surface and Volume Properties
  Accessible surface: 417.048  Positive charged surface: 135.93  Negative charged surface: 281.118  Volume: 201.875
  Hydrophobic surface: 288.231  Hydrophilic surface: 128.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.