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ASINEX-ZINC05000291

 MMsINC code: MMs00429303
Type: Neutral
Formula: C13H16N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C=O)c1cc(ccc1C)C(O)=O
InChI:   InChI=1/C13H16N2O5S/c1-10-2-3-11(13(17)18)8-12(10)21(19,20)15-6-4-14(9-16)5-7-15/h2-3,8-9H,4-7H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=62.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.346 g/mol  logS: -1.54001  SlogP: 0.15592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924234  Sterimol/B1: 2.48119  Sterimol/B2: 3.32127  Sterimol/B3: 4.15822
  Sterimol/B4: 6.67361  Sterimol/L: 15.1485 
 
 Surface and Volume Properties
  Accessible surface: 488.148  Positive charged surface: 302.568  Negative charged surface: 185.58  Volume: 265.875
  Hydrophobic surface: 283.804  Hydrophilic surface: 204.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00429304
ASINEX-ZINC05000291