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CHEMBRIDGE-ZINC01162627

 MMsINC code: MMs00676529
Type: Tautomer
Formula: C20H13BrN2O3S
SMILES:   Brc1ccc(cc1)/C(/O)=C/1\C(N(C(=O)C\1=O)c1sccn1)c1ccccc1
InChI:   InChI=1/C20H13BrN2O3S/c21-14-8-6-13(7-9-14)17(24)15-16(12-4-2-1-3-5-12)23(19(26)18(15)25)20-22-10-11-27-20/h1-11,16,24H/b17-15+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.3653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.305 g/mol  logS: -6.24822  SlogP: 4.6274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896087  Sterimol/B1: 2.42544  Sterimol/B2: 3.38398  Sterimol/B3: 4.31348
  Sterimol/B4: 8.41444  Sterimol/L: 17.4599 
 
 Surface and Volume Properties
  Accessible surface: 603.043  Positive charged surface: 289.172  Negative charged surface: 313.871  Volume: 351.625
  Hydrophobic surface: 498.28  Hydrophilic surface: 104.763
 
 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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MMs00676527
CHEMBRIDGE-ZINC01162627