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CHEMDIV-ZINC02499405

 MMsINC code: MMs00882158
Type: Neutral
Formula: C13H17BrN2O4S
SMILES:   Brc1ccc(NC(=O)C(NC(=O)C)CCS(=O)(=O)C)cc1
InChI:   InChI=1/C13H17BrN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.9708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.259 g/mol  logS: -3.17023  SlogP: 1.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511186  Sterimol/B1: 2.10932  Sterimol/B2: 3.43706  Sterimol/B3: 3.6699
  Sterimol/B4: 8.63616  Sterimol/L: 17.3377 
 
 Surface and Volume Properties
  Accessible surface: 580.966  Positive charged surface: 280.933  Negative charged surface: 300.033  Volume: 297.875
  Hydrophobic surface: 445.358  Hydrophilic surface: 135.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.