AURORAFEINCHEMIE-ZINC04073355

MMsINC code: MMs00466342

• Type: Ionized
• Formula: C₁₈H₂₀NO₇S-
• SMILES: S(=O)(CCC(NC(=O)CCC=1C(Oc2c(ccc(O)c2)C=1C)=O)C(=O)[O-])C
• InChI: InChI=1/C18H21NO7S/c1-10-12-4-3-11(20)9-15(12)26-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-27(2)25/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/p-1/t14-,27+/m1/s1

Potential Energy
Epot(MMFF94)=55.9225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.424 g/mol
• logS: -3.40416
• SlogP: -0.1318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492822
• Sterimol/B1: 2.42842
• Sterimol/B2: 3.97733
• Sterimol/B3: 5.04792
• Sterimol/B4: 6.79928
• Sterimol/L: 18.4662

Surface and Volume Properties

• Accessible surface: 655.564
• Positive charged surface: 369.582
• Negative charged surface: 285.982
• Volume: 347.5
• Hydrophobic surface: 401.718
• Hydrophilic surface: 253.846

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• 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: 1