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IFLAB-ZINC02457763

MMsINC code: MMs01990824

Type: Neutral
Formula: C16H20N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C16H20N2O7S/c19-15(3-4-16(20)21)17-5-7-18(8-6-17)26(22,23)12-1-2-13-14(11-12)25-10-9-24-13/h1-2,11H,3-10H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=58.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.409 g/mol  logS: -1.52314  SlogP: 0.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946653  Sterimol/B1: 2.36862  Sterimol/B2: 4.2607  Sterimol/B3: 4.87037
  Sterimol/B4: 5.84144  Sterimol/L: 18.524 
 
 Surface and Volume Properties
  Accessible surface: 600.407  Positive charged surface: 410.538  Negative charged surface: 189.869  Volume: 323.25
  Hydrophobic surface: 397.706  Hydrophilic surface: 202.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01990825
IFLAB-ZINC02457763