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IBS-ZINC00970855

 MMsINC code: MMs01759452
Type: Neutral
Formula: C23H21BrN2O3S
SMILES:   Brc1ccc(cc1)C1N(S(=O)(=O)c2ccc(cc2)C)N=C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C23H21BrN2O3S/c1-16-3-13-21(14-4-16)30(27,28)26-23(18-5-9-19(24)10-6-18)15-22(25-26)17-7-11-20(29-2)12-8-17/h3-14,23H,15H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=136.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.402 g/mol  logS: -6.83616  SlogP: 5.40162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124135  Sterimol/B1: 2.556  Sterimol/B2: 3.64577  Sterimol/B3: 6.81292
  Sterimol/B4: 8.96879  Sterimol/L: 17.5032 
 
 Surface and Volume Properties
  Accessible surface: 679.908  Positive charged surface: 354.088  Negative charged surface: 325.82  Volume: 408.875
  Hydrophobic surface: 599.469  Hydrophilic surface: 80.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.