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PUBCHEM-ZINC01783213

 MMsINC code: MMs02820734
Type: Neutral
Formula: C21H24BrNO4S
SMILES:   Brc1cc(OC(C(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)C)ccc1
InChI:   InChI=1/C21H24BrNO4S/c1-4-26-21(25)18-16-9-8-12(2)10-17(16)28-20(18)23-19(24)13(3)27-15-7-5-6-14(22)11-15/h5-7,11-13H,4,8-10H2,1-3H3,(H,23,24)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=98.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.396 g/mol  logS: -7.12727  SlogP: 5.21804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049543  Sterimol/B1: 2.11385  Sterimol/B2: 2.53969  Sterimol/B3: 5.40089
  Sterimol/B4: 9.8616  Sterimol/L: 19.1343 
 
 Surface and Volume Properties
  Accessible surface: 725.552  Positive charged surface: 408.575  Negative charged surface: 316.977  Volume: 399
  Hydrophobic surface: 596.817  Hydrophilic surface: 128.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.