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IFLAB-ZINC02457759

 MMsINC code: MMs01990820
Type: Neutral
Formula: C14H16N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C14H16N2O7S/c17-13(14(18)19)15-3-5-16(6-4-15)24(20,21)10-1-2-11-12(9-10)23-8-7-22-11/h1-2,9H,3-8H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.355 g/mol  logS: -1.7593  SlogP: -0.6247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800457  Sterimol/B1: 2.75481  Sterimol/B2: 3.10938  Sterimol/B3: 4.78338
  Sterimol/B4: 6.49847  Sterimol/L: 16.044 
 
 Surface and Volume Properties
  Accessible surface: 542.818  Positive charged surface: 360.367  Negative charged surface: 182.451  Volume: 288.125
  Hydrophobic surface: 337.44  Hydrophilic surface: 205.378
 
 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


MMs01990821
IFLAB-ZINC02457759