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COMGENEX-ZINC05073551

 MMsINC code: MMs01172770
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H20BrN3O2S/c1-3-4-9-21(16(23)13-5-7-14(18)8-6-13)11-15(22)20-17-19-10-12(2)24-17/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=76.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.336 g/mol  logS: -5.3408  SlogP: 4.09502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622197  Sterimol/B1: 2.38286  Sterimol/B2: 3.14377  Sterimol/B3: 4.06276
  Sterimol/B4: 11.2322  Sterimol/L: 16.4812 
 
 Surface and Volume Properties
  Accessible surface: 643.55  Positive charged surface: 350.583  Negative charged surface: 292.967  Volume: 348.875
  Hydrophobic surface: 543.407  Hydrophilic surface: 100.143
 
 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.