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CHEMDIV-ZINC04732419

 MMsINC code: MMs00945514
Type: Neutral
Formula: C24H23BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C24H23BrN2O4S/c1-16-12-19-13-20(25)14-23(24(19)27(16)17(2)28)32(29,30)26-21-8-10-22(11-9-21)31-15-18-6-4-3-5-7-18/h3-11,13-14,16,26H,12,15H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=225.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.428 g/mol  logS: -6.56993  SlogP: 5.39277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883437  Sterimol/B1: 3.84841  Sterimol/B2: 4.68816  Sterimol/B3: 5.80453
  Sterimol/B4: 6.21446  Sterimol/L: 20.2108 
 
 Surface and Volume Properties
  Accessible surface: 729.297  Positive charged surface: 381.479  Negative charged surface: 347.818  Volume: 426.375
  Hydrophobic surface: 624.091  Hydrophilic surface: 105.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.