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ENAMINE-ZINC06046241

 MMsINC code: MMs01650231
Type: Neutral
Formula: C16H22BrN3O2S
SMILES:   Brc1cc(cnc1)C(=O)N1/C(/SCC1CC)=N\CCCOCC
InChI:   InChI=1/C16H22BrN3O2S/c1-3-14-11-23-16(19-6-5-7-22-4-2)20(14)15(21)12-8-13(17)10-18-9-12/h8-10,14H,3-7,11H2,1-2H3/b19-16-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=213.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.341 g/mol  logS: -4.13663  SlogP: 3.5943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428217  Sterimol/B1: 2.64137  Sterimol/B2: 3.43032  Sterimol/B3: 3.94388
  Sterimol/B4: 9.41507  Sterimol/L: 18.109 
 
 Surface and Volume Properties
  Accessible surface: 635.407  Positive charged surface: 397.323  Negative charged surface: 238.084  Volume: 338.125
  Hydrophobic surface: 496.388  Hydrophilic surface: 139.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.