IFLAB-ZINC02457106

MMsINC code: MMs01990237

• Type: Ionized
• Formula: C₁₁H₁₉N₂O₇S-
• SMILES: S(=O)(=O)([O-])CC(O)C[NH+]1CCN(CC1)C(=O)CCC(=O)[O-]
• InChI: InChI=1/C11H20N2O7S/c14-9(8-21(18,19)20)7-12-3-5-13(6-4-12)10(15)1-2-11(16)17/h9,14H,1-8H2,(H,16,17)(H,18,19,20)/p-1/t9-/m1/s1

Potential Energy
Epot(MMFF94)=26.0537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.346 g/mol
• logS: 0.41088
• SlogP: -4.8503
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534009
• Sterimol/B1: 2.40365
• Sterimol/B2: 3.11959
• Sterimol/B3: 3.84998
• Sterimol/B4: 6.19452
• Sterimol/L: 18.3296

Surface and Volume Properties

• Accessible surface: 525.633
• Positive charged surface: 311.358
• Negative charged surface: 214.274
• Volume: 267.25
• Hydrophobic surface: 249.688
• Hydrophilic surface: 275.945

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 5
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0