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ENAMINE-ZINC05884141

 MMsINC code: MMs01644279
Type: Neutral
Formula: C14H14BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2CO)cc1C
InChI:   InChI=1/C14H14BrNO3S/c1-10-8-12(6-7-13(10)15)20(18,19)16-14-5-3-2-4-11(14)9-17/h2-8,16-17H,9H2,1H3

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Potential Energy
Epot(MMFF94)=52.4897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.24 g/mol  logS: -4.0686  SlogP: 3.31702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262504  Sterimol/B1: 3.85091  Sterimol/B2: 4.17867  Sterimol/B3: 5.6619
  Sterimol/B4: 5.83749  Sterimol/L: 12.1082 
 
 Surface and Volume Properties
  Accessible surface: 511.5  Positive charged surface: 241.068  Negative charged surface: 270.432  Volume: 279.875
  Hydrophobic surface: 382.592  Hydrophilic surface: 128.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.