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ENAMINE-ZINC02629907

 MMsINC code: MMs01261507
Type: Neutral
Formula: C15H14BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2ccc(NC(=O)C)cc2)cc1
InChI:   InChI=1/C15H14BrN3O3S/c1-11(20)18-14-6-2-12(3-7-14)10-17-19-23(21,22)15-8-4-13(16)5-9-15/h2-10,19H,1H3,(H,18,20)/b17-10+

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Potential Energy
Epot(MMFF94)=91.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.265 g/mol  logS: -4.81248  SlogP: 2.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552408  Sterimol/B1: 3.76868  Sterimol/B2: 4.20712  Sterimol/B3: 4.69291
  Sterimol/B4: 6.61478  Sterimol/L: 15.5988 
 
 Surface and Volume Properties
  Accessible surface: 597.652  Positive charged surface: 277.384  Negative charged surface: 320.269  Volume: 312.25
  Hydrophobic surface: 436.472  Hydrophilic surface: 161.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.