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ASINEX-ZINC00907356

 MMsINC code: MMs00215482
Type: Neutral
Formula: C18H17BrN4O2S
SMILES:   Brc1ccccc1NC(=O)CSc1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C18H17BrN4O2S/c1-2-23-17(12-7-9-13(24)10-8-12)21-22-18(23)26-11-16(25)20-15-6-4-3-5-14(15)19/h3-10,24H,2,11H2,1H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=97.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.33 g/mol  logS: -7.23827  SlogP: 4.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00828569  Sterimol/B1: 2.17802  Sterimol/B2: 2.49132  Sterimol/B3: 3.39377
  Sterimol/B4: 7.9296  Sterimol/L: 21.0172 
 
 Surface and Volume Properties
  Accessible surface: 660.119  Positive charged surface: 331.144  Negative charged surface: 328.975  Volume: 354.75
  Hydrophobic surface: 490.004  Hydrophilic surface: 170.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.