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ENAMINE-ZINC03519928

 MMsINC code: MMs01488240
Type: Neutral
Formula: C15H12BrNO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C15H12BrNO4S/c1-9(18)17-11-4-2-3-10(7-11)15(20)21-8-12(19)13-5-6-14(16)22-13/h2-7H,8H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=67.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.234 g/mol  logS: -5.28363  SlogP: 3.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00674184  Sterimol/B1: 2.58215  Sterimol/B2: 2.60323  Sterimol/B3: 3.07019
  Sterimol/B4: 7.2242  Sterimol/L: 19.049 
 
 Surface and Volume Properties
  Accessible surface: 588.248  Positive charged surface: 257.151  Negative charged surface: 331.097  Volume: 298.625
  Hydrophobic surface: 459.702  Hydrophilic surface: 128.546
 
 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.