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PHARMEK-ZINC00643895

 MMsINC code: MMs02618269
Type: Neutral
Formula: C23H22Br2N2O3S
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(S(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C23H22Br2N2O3S/c1-15-3-7-19(8-4-15)31(29,30)26(2)13-18(28)14-27-22-9-5-16(24)11-20(22)21-12-17(25)6-10-23(21)27/h3-12,18,28H,13-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.314 g/mol  logS: -7.57553  SlogP: 5.57592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488273  Sterimol/B1: 2.53755  Sterimol/B2: 5.5872  Sterimol/B3: 6.40798
  Sterimol/B4: 6.50945  Sterimol/L: 19.6865 
 
 Surface and Volume Properties
  Accessible surface: 745.254  Positive charged surface: 322.875  Negative charged surface: 411.429  Volume: 442.75
  Hydrophobic surface: 681.859  Hydrophilic surface: 63.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.