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PUBCHEM-ZINC04506322

 MMsINC code: MMs03126536
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O2S/c1-11(2)9-20(10-14(21)19-16-18-7-8-23-16)15(22)12-3-5-13(17)6-4-12/h3-8,11H,9-10H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=142.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.309 g/mol  logS: -4.71396  SlogP: 3.6425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853155  Sterimol/B1: 2.81728  Sterimol/B2: 3.85416  Sterimol/B3: 4.71751
  Sterimol/B4: 8.91246  Sterimol/L: 14.4875 
 
 Surface and Volume Properties
  Accessible surface: 595.332  Positive charged surface: 308.549  Negative charged surface: 286.783  Volume: 325.625
  Hydrophobic surface: 473.742  Hydrophilic surface: 121.59
 
 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.