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IFLAB-ZINC02457763

 MMsINC code: MMs01990825
Type: Ionized
Formula: C16H19N2O7S-
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)/p-1

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Potential Energy
Epot(MMFF94)=46.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -1.78359  SlogP: -1.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137551  Sterimol/B1: 2.66498  Sterimol/B2: 4.51526  Sterimol/B3: 5.97626
  Sterimol/B4: 6.06675  Sterimol/L: 16.6232 
 
 Surface and Volume Properties
  Accessible surface: 594.092  Positive charged surface: 376.863  Negative charged surface: 217.229  Volume: 321.125
  Hydrophobic surface: 376.701  Hydrophilic surface: 217.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01990824
IFLAB-ZINC02457763