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IFLAB-ZINC02457761

 MMsINC code: MMs01990823
Type: Ionized
Formula: C15H17N2O7S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CC(=O)[O-])c1cc2OCCOc2cc1
InChI:   InChI=1/C15H18N2O7S/c18-14(10-15(19)20)16-3-5-17(6-4-16)25(21,22)11-1-2-12-13(9-11)24-8-7-23-12/h1-2,9H,3-8,10H2,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.374 g/mol  logS: -1.90167  SlogP: -1.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147338  Sterimol/B1: 2.8007  Sterimol/B2: 4.32784  Sterimol/B3: 5.73052
  Sterimol/B4: 6.81416  Sterimol/L: 15.883 
 
 Surface and Volume Properties
  Accessible surface: 567.488  Positive charged surface: 344.968  Negative charged surface: 222.52  Volume: 305.625
  Hydrophobic surface: 350.258  Hydrophilic surface: 217.23
 
 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:


MMs01990822
IFLAB-ZINC02457761