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ASINEX-ZINC03830510

 MMsINC code: MMs00290286
Type: Neutral
Formula: C16H16N2O6S2
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)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -3.62835  SlogP: 0.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490814  Sterimol/B1: 2.15976  Sterimol/B2: 3.50235  Sterimol/B3: 4.6578
  Sterimol/B4: 7.70932  Sterimol/L: 19.5989 
 
 Surface and Volume Properties
  Accessible surface: 627.972  Positive charged surface: 322.958  Negative charged surface: 270.628  Volume: 328.5
  Hydrophobic surface: 384.114  Hydrophilic surface: 243.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00290287
ASINEX-ZINC03830510