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PUBCHEM-ZINC04647274

 MMsINC code: MMs03145342
Type: Neutral
Formula: C19H18BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c4CCC(Cc4oc3cc2)C)cc1
InChI:   InChI=1/C19H18BrNO3S/c1-12-2-8-16-17-11-14(5-9-18(17)24-19(16)10-12)21-25(22,23)15-6-3-13(20)4-7-15/h3-7,9,11-12,21H,2,8,10H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.327 g/mol  logS: -7.18647  SlogP: 5.12084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127868  Sterimol/B1: 3.97903  Sterimol/B2: 4.17759  Sterimol/B3: 5.36844
  Sterimol/B4: 5.72529  Sterimol/L: 15.1149 
 
 Surface and Volume Properties
  Accessible surface: 609.805  Positive charged surface: 319.744  Negative charged surface: 285.53  Volume: 343
  Hydrophobic surface: 494.629  Hydrophilic surface: 115.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.