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ASINEX-ZINC02968080

 MMsINC code: MMs00282415
Type: Tautomer
Formula: C15H13BrN4S+2
SMILES:   Brc1cc2[nH+]c(SCc3[nH+]c4c([nH]3)cccc4)[nH]c2cc1
InChI:   InChI=1/C15H11BrN4S/c16-9-5-6-12-13(7-9)20-15(19-12)21-8-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8H2,(H,17,18)(H,19,20)/p+2

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Potential Energy
Epot(MMFF94)=31.2994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.267 g/mol  logS: -6.48875  SlogP: 3.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010469  Sterimol/B1: 2.86937  Sterimol/B2: 3.29412  Sterimol/B3: 3.44363
  Sterimol/B4: 4.79395  Sterimol/L: 18.9196 
 
 Surface and Volume Properties
  Accessible surface: 576.517  Positive charged surface: 310.837  Negative charged surface: 265.68  Volume: 292.5
  Hydrophobic surface: 391.893  Hydrophilic surface: 184.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs00282414
ASINEX-ZINC02968080