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COMGENEX-ZINC04513458

 MMsINC code: MMs01143822
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CCCCC)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20BrN3O2S/c1-2-3-4-10-21(12-15(22)20-17-19-9-11-24-17)16(23)13-5-7-14(18)8-6-13/h5-9,11H,2-4,10,12H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=78.2508 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: 0.0601004  Sterimol/B1: 3.08043  Sterimol/B2: 3.58882  Sterimol/B3: 5.10776
  Sterimol/B4: 8.07491  Sterimol/L: 15.9638 
 
 Surface and Volume Properties
  Accessible surface: 638.036  Positive charged surface: 351.027  Negative charged surface: 287.009  Volume: 346.375
  Hydrophobic surface: 522.373  Hydrophilic surface: 115.663
 
 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.