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ASINEX-ZINC02293505

 MMsINC code: MMs00267942
Type: Neutral
Formula: C14H9NO3S3
SMILES:   s1cccc1-c1csc(NC(=O)c2sccc2)c1C(O)=O
InChI:   InChI=1/C14H9NO3S3/c16-12(10-4-2-6-20-10)15-13-11(14(17)18)8(7-21-13)9-3-1-5-19-9/h1-7H,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=54.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.428 g/mol  logS: -5.14488  SlogP: 4.4886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192  Sterimol/B1: 2.50494  Sterimol/B2: 3.86153  Sterimol/B3: 4.40551
  Sterimol/B4: 4.52296  Sterimol/L: 16.7786 
 
 Surface and Volume Properties
  Accessible surface: 531.201  Positive charged surface: 201.986  Negative charged surface: 329.215  Volume: 272.75
  Hydrophobic surface: 417.57  Hydrophilic surface: 113.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00267943
ASINEX-ZINC02293505