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COMGENEX-ZINC04955527

 MMsINC code: MMs01171856
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20BrN3O2S/c1-2-3-4-9-21(12-15(22)20-17-19-8-10-24-17)16(23)13-6-5-7-14(18)11-13/h5-8,10-11H,2-4,9,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=75.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.336 g/mol  logS: -5.54263  SlogP: 4.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060634  Sterimol/B1: 3.09717  Sterimol/B2: 3.58323  Sterimol/B3: 4.98692
  Sterimol/B4: 9.63697  Sterimol/L: 15.8797 
 
 Surface and Volume Properties
  Accessible surface: 635.817  Positive charged surface: 348.645  Negative charged surface: 287.172  Volume: 347.125
  Hydrophobic surface: 522.35  Hydrophilic surface: 113.467
 
 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.