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PUBCHEM-ZINC04908041

 MMsINC code: MMs03182789
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(C(CC)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O2S/c1-3-11(2)20(10-14(21)19-16-18-7-8-23-16)15(22)12-5-4-6-13(17)9-12/h4-9,11H,3,10H2,1-2H3,(H,18,19,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.309 g/mol  logS: -4.8394  SlogP: 3.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118309  Sterimol/B1: 2.04747  Sterimol/B2: 3.14421  Sterimol/B3: 4.97561
  Sterimol/B4: 9.44605  Sterimol/L: 16.1259 
 
 Surface and Volume Properties
  Accessible surface: 577.427  Positive charged surface: 299.469  Negative charged surface: 277.958  Volume: 324
  Hydrophobic surface: 448.498  Hydrophilic surface: 128.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.