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CHEMBRIDGE-ZINC01808610

 MMsINC code: MMs00698555
Type: Neutral
Formula: C19H19Br2NO4S
SMILES:   Brc1cc(Br)ccc1OCC(=O)Nc1sc2CC(CCc2c1C(OC)=O)C
InChI:   InChI=1/C19H19Br2NO4S/c1-10-3-5-12-15(7-10)27-18(17(12)19(24)25-2)22-16(23)9-26-14-6-4-11(20)8-13(14)21/h4,6,8,10H,3,5,7,9H2,1-2H3,(H,22,23)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.238 g/mol  logS: -7.56324  SlogP: 5.20194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161347  Sterimol/B1: 2.76846  Sterimol/B2: 3.42554  Sterimol/B3: 3.64594
  Sterimol/B4: 8.80444  Sterimol/L: 20.9494 
 
 Surface and Volume Properties
  Accessible surface: 706.683  Positive charged surface: 369.87  Negative charged surface: 336.813  Volume: 391.125
  Hydrophobic surface: 614.858  Hydrophilic surface: 91.825
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.