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PUBCHEM-ZINC02890225

 MMsINC code: MMs02954959
Type: Neutral
Formula: C13H18BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)N2CCCCC2)cc1OCC
InChI:   InChI=1/C13H18BrNO3S/c1-2-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=31.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.261 g/mol  logS: -3.52057  SlogP: 3.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768533  Sterimol/B1: 2.51191  Sterimol/B2: 3.39016  Sterimol/B3: 4.30975
  Sterimol/B4: 7.64004  Sterimol/L: 13.9891 
 
 Surface and Volume Properties
  Accessible surface: 524.265  Positive charged surface: 305.681  Negative charged surface: 218.583  Volume: 283.5
  Hydrophobic surface: 447.567  Hydrophilic surface: 76.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.