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CHEMBRIDGE-ZINC00729923

 MMsINC code: MMs00642615
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1ccc(OCC(=O)Nc2sc3CC(CCc3c2C(OC)=O)C)cc1
InChI:   InChI=1/C19H20BrNO4S/c1-11-3-8-14-15(9-11)26-18(17(14)19(23)24-2)21-16(22)10-25-13-6-4-12(20)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.47285  SlogP: 4.43944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151089  Sterimol/B1: 2.45803  Sterimol/B2: 2.90286  Sterimol/B3: 3.23298
  Sterimol/B4: 8.86297  Sterimol/L: 20.9492 
 
 Surface and Volume Properties
  Accessible surface: 679.986  Positive charged surface: 394.35  Negative charged surface: 285.635  Volume: 364.125
  Hydrophobic surface: 576.323  Hydrophilic surface: 103.663
 
 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: 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.