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CHEMBRIDGE-ZINC01182774

 MMsINC code: MMs00682652
Type: Neutral
Formula: C16H14BrClN2O2S
SMILES:   Brc1cc(C(=O)NC(=S)Nc2cc(C)c(cc2O)C)c(Cl)cc1
InChI:   InChI=1/C16H14BrClN2O2S/c1-8-5-13(14(21)6-9(8)2)19-16(23)20-15(22)11-7-10(17)3-4-12(11)18/h3-7,21H,1-2H3,(H2,19,20,22,23)

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Potential Energy
Epot(MMFF94)=142.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.723 g/mol  logS: -7.22893  SlogP: 4.55174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226835  Sterimol/B1: 2.51477  Sterimol/B2: 2.93496  Sterimol/B3: 3.97775
  Sterimol/B4: 6.90625  Sterimol/L: 17.3849 
 
 Surface and Volume Properties
  Accessible surface: 598.015  Positive charged surface: 258.059  Negative charged surface: 339.956  Volume: 321.125
  Hydrophobic surface: 459.857  Hydrophilic surface: 138.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.