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ASINEX-ZINC01818953

 MMsINC code: MMs00258582
Type: Neutral
Formula: C16H12N2O6S2
SMILES:   S1\C(=C\2/c3c(N(C)C/2=O)cccc3)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C16H12N2O6S2/c1-17-8-5-3-2-4-7(8)11(13(17)21)12-14(22)18(16(25)26-12)9(15(23)24)6-10(19)20/h2-5,9H,6H2,1H3,(H,19,20)(H,23,24)/b12-11-/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.412 g/mol  logS: -4.36608  SlogP: 1.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107183  Sterimol/B1: 3.21288  Sterimol/B2: 4.51714  Sterimol/B3: 4.5179
  Sterimol/B4: 7.07006  Sterimol/L: 14.2426 
 
 Surface and Volume Properties
  Accessible surface: 561.896  Positive charged surface: 293.627  Negative charged surface: 268.269  Volume: 314.375
  Hydrophobic surface: 261.046  Hydrophilic surface: 300.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00258583
ASINEX-ZINC01818953