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ASINEX-ZINC03830509

 MMsINC code: MMs00290285
Type: Ionized
Formula: C16H15N2O6S2-
SMILES:   s1cccc1CC(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O-]
InChI:   InChI=1/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.436 g/mol  logS: -3.8888  SlogP: -0.74243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494781  Sterimol/B1: 2.33502  Sterimol/B2: 2.99552  Sterimol/B3: 4.94967
  Sterimol/B4: 7.41343  Sterimol/L: 18.7497 
 
 Surface and Volume Properties
  Accessible surface: 626.539  Positive charged surface: 269.649  Negative charged surface: 328.585  Volume: 331.375
  Hydrophobic surface: 374.769  Hydrophilic surface: 251.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00290284
ASINEX-ZINC03830509