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ENAMINE-ZINC03378227

 MMsINC code: MMs01405252
Type: Neutral
Formula: C18H18BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1C
InChI:   InChI=1/C18H18BrN3O3S/c1-12-11-15(9-10-16(12)19)26(24,25)20-17-13(2)21(3)22(18(17)23)14-7-5-4-6-8-14/h4-11,20H,1-3H3

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Potential Energy
Epot(MMFF94)=127.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.33 g/mol  logS: -4.93015  SlogP: 3.16092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198731  Sterimol/B1: 2.44427  Sterimol/B2: 5.02776  Sterimol/B3: 6.57701
  Sterimol/B4: 6.68959  Sterimol/L: 14.4368 
 
 Surface and Volume Properties
  Accessible surface: 619.919  Positive charged surface: 309.251  Negative charged surface: 310.668  Volume: 353.5
  Hydrophobic surface: 534.359  Hydrophilic surface: 85.56
 
 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.