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ASINEX-ZINC02751301

 MMsINC code: MMs00277506
Type: Neutral
Formula: C16H15BrN2O4S
SMILES:   Brc1ccc(cc1)COC(=O)CNC(=O)CNC(=O)c1sccc1
InChI:   InChI=1/C16H15BrN2O4S/c17-12-5-3-11(4-6-12)10-23-15(21)9-18-14(20)8-19-16(22)13-2-1-7-24-13/h1-7H,8-10H2,(H,18,20)(H,19,22)

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Potential Energy
Epot(MMFF94)=55.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.276 g/mol  logS: -4.77671  SlogP: 2.3664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223025  Sterimol/B1: 3.61782  Sterimol/B2: 3.61923  Sterimol/B3: 3.62818
  Sterimol/B4: 4.42614  Sterimol/L: 23.0151 
 
 Surface and Volume Properties
  Accessible surface: 656.839  Positive charged surface: 309.689  Negative charged surface: 347.15  Volume: 329.625
  Hydrophobic surface: 501.898  Hydrophilic surface: 154.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.