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ENAMINE-ZINC04836728

 MMsINC code: MMs01556379
Type: Neutral
Formula: C16H18BrN3O3S
SMILES:   Brc1ccc(SCC(=O)NN2C(=O)C3(NC2=O)CCCCC3)cc1
InChI:   InChI=1/C16H18BrN3O3S/c17-11-4-6-12(7-5-11)24-10-13(21)19-20-14(22)16(18-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,23)(H,19,21)

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Potential Energy
Epot(MMFF94)=69.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.308 g/mol  logS: -5.69625  SlogP: 2.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313575  Sterimol/B1: 2.54269  Sterimol/B2: 3.68067  Sterimol/B3: 4.21378
  Sterimol/B4: 5.25865  Sterimol/L: 20.4162 
 
 Surface and Volume Properties
  Accessible surface: 611.55  Positive charged surface: 310.864  Negative charged surface: 300.686  Volume: 329.375
  Hydrophobic surface: 442.933  Hydrophilic surface: 168.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.