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ENAMINE-ZINC03517824

 MMsINC code: MMs01487186
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCC(CC1)C)C(Oc1ccccc1)=O
InChI:   InChI=1/C19H20BrNO4S/c1-14-9-11-21(12-10-14)26(23,24)18-13-15(7-8-17(18)20)19(22)25-16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=90.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -5.77226  SlogP: 4.0889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505173  Sterimol/B1: 2.78577  Sterimol/B2: 3.28515  Sterimol/B3: 4.49735
  Sterimol/B4: 6.93681  Sterimol/L: 19.0549 
 
 Surface and Volume Properties
  Accessible surface: 626.163  Positive charged surface: 338.37  Negative charged surface: 287.792  Volume: 357
  Hydrophobic surface: 524.741  Hydrophilic surface: 101.422
 
 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.