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CHEMBRIDGE-ZINC00729990

 MMsINC code: MMs00642628
Type: Neutral
Formula: C19H20BrNO4S
SMILES:   Brc1cc(OCC(=O)Nc2sc3c(CCCC3)c2C(OCC)=O)ccc1
InChI:   InChI=1/C19H20BrNO4S/c1-2-24-19(23)17-14-8-3-4-9-15(14)26-18(17)21-16(22)11-25-13-7-5-6-12(20)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=85.7382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.342 g/mol  logS: -6.28484  SlogP: 4.58354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259733  Sterimol/B1: 2.10193  Sterimol/B2: 2.5245  Sterimol/B3: 4.66686
  Sterimol/B4: 10.2239  Sterimol/L: 18.4463 
 
 Surface and Volume Properties
  Accessible surface: 686.019  Positive charged surface: 389.635  Negative charged surface: 296.384  Volume: 364.875
  Hydrophobic surface: 585.422  Hydrophilic surface: 100.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.