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IFLAB-ZINC02457759

 MMsINC code: MMs01990821
Type: Ionized
Formula: C14H15N2O7S-
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)/p-1

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Potential Energy
Epot(MMFF94)=88.3606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.347 g/mol  logS: -2.01975  SlogP: -1.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127869  Sterimol/B1: 3.34093  Sterimol/B2: 3.36757  Sterimol/B3: 5.32588
  Sterimol/B4: 7.05155  Sterimol/L: 14.7816 
 
 Surface and Volume Properties
  Accessible surface: 536.953  Positive charged surface: 322.727  Negative charged surface: 214.226  Volume: 289.625
  Hydrophobic surface: 324.758  Hydrophilic surface: 212.195
 
 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:


MMs01990820
IFLAB-ZINC02457759