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COMBIBLOCK-ZINC01599070

 MMsINC code: MMs01120265
Type: Neutral
Formula: C8H10BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)NCC)cc1
InChI:   InChI=1/C8H10BrNO2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.489895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.143 g/mol  logS: -2.64046  SlogP: 1.7473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151647  Sterimol/B1: 2.46897  Sterimol/B2: 3.16221  Sterimol/B3: 4.9817
  Sterimol/B4: 5.08157  Sterimol/L: 12.7804 
 
 Surface and Volume Properties
  Accessible surface: 408.647  Positive charged surface: 176.551  Negative charged surface: 232.096  Volume: 195.25
  Hydrophobic surface: 304.098  Hydrophilic surface: 104.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.