AURORAFEINCHEMIE-ZINC04085364

MMsINC code: MMs00468074

• Type: Neutral
• Formula: C₁₄H₂₂N₂O₆S
• SMILES: S1(=O)(=O)C2N(C(C(=O)NC(CC(C)C)C(O)=O)C1(C)C)C(=O)C2
• InChI: InChI=1/C14H22N2O6S/c1-7(2)5-8(13(19)20)15-12(18)11-14(3,4)23(21,22)10-6-9(17)16(10)11/h7-8,10-11H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t8-,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=121.658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.404 g/mol
• logS: -2.21087
• SlogP: -0.2641
• Reactive groups: 0

Topological Properties

• Globularity: 0.101812
• Sterimol/B1: 2.17016
• Sterimol/B2: 3.90718
• Sterimol/B3: 5.05223
• Sterimol/B4: 5.54506
• Sterimol/L: 14.9534

Surface and Volume Properties

• Accessible surface: 541.866
• Positive charged surface: 276.263
• Negative charged surface: 213.052
• Volume: 301.875
• Hydrophobic surface: 261.323
• Hydrophilic surface: 280.543

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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