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ENAMINE-ZINC02061251

 MMsINC code: MMs01247781
Type: Neutral
Formula: C21H22BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C21H22BrNO4S/c1-12(24)19-13(2)27-20-17(19)10-15(11-18(20)22)23-28(25,26)16-8-6-14(7-9-16)21(3,4)5/h6-11,23H,1-5H3

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Potential Energy
Epot(MMFF94)=81.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.38 g/mol  logS: -8.22768  SlogP: 5.80462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177988  Sterimol/B1: 2.55165  Sterimol/B2: 4.67246  Sterimol/B3: 6.01379
  Sterimol/B4: 8.5159  Sterimol/L: 15.0574 
 
 Surface and Volume Properties
  Accessible surface: 678.696  Positive charged surface: 330.977  Negative charged surface: 343.42  Volume: 391.375
  Hydrophobic surface: 506.177  Hydrophilic surface: 172.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.