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ASINEX-ZINC04503495

 MMsINC code: MMs00344896
Type: Neutral
Formula: C12H8BrNO4S2
SMILES:   Brc1cc(ccc1O)\C=C/1\SC(=S)N(CC(O)=O)C\1=O
InChI:   InChI=1/C12H8BrNO4S2/c13-7-3-6(1-2-8(7)15)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17)/b9-4+

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Potential Energy
Epot(MMFF94)=54.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.235 g/mol  logS: -4.96223  SlogP: 2.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102179  Sterimol/B1: 2.26022  Sterimol/B2: 4.10483  Sterimol/B3: 5.12003
  Sterimol/B4: 5.21673  Sterimol/L: 14.5091 
 
 Surface and Volume Properties
  Accessible surface: 516.11  Positive charged surface: 197.563  Negative charged surface: 318.547  Volume: 267.625
  Hydrophobic surface: 245.501  Hydrophilic surface: 270.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00344897
ASINEX-ZINC04503495