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COMGENEX-ZINC04423935

 MMsINC code: MMs01139005
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O2S/c1-11(2)9-20(10-14(21)19-16-18-6-7-23-16)15(22)12-4-3-5-13(17)8-12/h3-8,11H,9-10H2,1-2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=139.373 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: 0.0856275  Sterimol/B1: 2.93752  Sterimol/B2: 3.88054  Sterimol/B3: 4.70905
  Sterimol/B4: 7.69294  Sterimol/L: 14.4916 
 
 Surface and Volume Properties
  Accessible surface: 577.766  Positive charged surface: 306.934  Negative charged surface: 270.832  Volume: 326.125
  Hydrophobic surface: 465.881  Hydrophilic surface: 111.885
 
 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.