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ENAMINE-ZINC03322908

 MMsINC code: MMs01371211
Type: Neutral
Formula: C16H14BrN3O2S2
SMILES:   Brc1sc(cc1)C(=O)CSc1[nH]nc(n1)COc1ccc(cc1)C
InChI:   InChI=1/C16H14BrN3O2S2/c1-10-2-4-11(5-3-10)22-8-15-18-16(20-19-15)23-9-12(21)13-6-7-14(17)24-13/h2-7H,8-9H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=75.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.343 g/mol  logS: -7.03811  SlogP: 4.75752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384993  Sterimol/B1: 3.44418  Sterimol/B2: 4.00896  Sterimol/B3: 5.23571
  Sterimol/B4: 8.22189  Sterimol/L: 18.522 
 
 Surface and Volume Properties
  Accessible surface: 655.918  Positive charged surface: 296.412  Negative charged surface: 359.506  Volume: 337.75
  Hydrophobic surface: 485.19  Hydrophilic surface: 170.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.