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ENAMINE-ZINC07056152

 MMsINC code: MMs01721127
Type: Neutral
Formula: C15H16BrN3O2S
SMILES:   Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1sccn1
InChI:   InChI=1/C15H16BrN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-5-3-4-6-11(10)16/h3-9,12H,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=81.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.282 g/mol  logS: -4.81995  SlogP: 3.2987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889631  Sterimol/B1: 2.38868  Sterimol/B2: 3.87831  Sterimol/B3: 4.55591
  Sterimol/B4: 7.49212  Sterimol/L: 16.5608 
 
 Surface and Volume Properties
  Accessible surface: 559.289  Positive charged surface: 289.41  Negative charged surface: 269.879  Volume: 309.25
  Hydrophobic surface: 450.266  Hydrophilic surface: 109.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.