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ASINEX-ZINC04854500

 MMsINC code: MMs00383454
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(cc1)-c1nnc(SCC(O)=O)n1CC(C)=C
InChI:   InChI=1/C14H14BrN3O2S/c1-9(2)7-18-13(10-3-5-11(15)6-4-10)16-17-14(18)21-8-12(19)20/h3-6H,1,7-8H2,2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=76.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -5.7856  SlogP: 3.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388142  Sterimol/B1: 2.21852  Sterimol/B2: 2.74154  Sterimol/B3: 4.15225
  Sterimol/B4: 7.12708  Sterimol/L: 17.7476 
 
 Surface and Volume Properties
  Accessible surface: 537.393  Positive charged surface: 246.611  Negative charged surface: 290.782  Volume: 295.375
  Hydrophobic surface: 337.528  Hydrophilic surface: 199.865
 
 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


MMs00383455
ASINEX-ZINC04854500