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PUBCHEM-ZINC00672198

 MMsINC code: MMs02724692
Type: Neutral
Formula: C17H19BrN2O2S
SMILES:   Brc1ccc(cc1)\C=N\c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C17H19BrN2O2S/c1-3-20(4-2)23(21,22)17-11-9-16(10-12-17)19-13-14-5-7-15(18)8-6-14/h5-13H,3-4H2,1-2H3/b19-13+

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Potential Energy
Epot(MMFF94)=44.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.321 g/mol  logS: -4.96799  SlogP: 4.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582797  Sterimol/B1: 2.21727  Sterimol/B2: 2.43688  Sterimol/B3: 5.63506
  Sterimol/B4: 5.64784  Sterimol/L: 19.5779 
 
 Surface and Volume Properties
  Accessible surface: 612.992  Positive charged surface: 309.589  Negative charged surface: 303.404  Volume: 335.5
  Hydrophobic surface: 503.066  Hydrophilic surface: 109.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.