AURORAFEINCHEMIE-ZINC03956722

MMsINC code: MMs00458460

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₈S
• SMILES: S(OC1CC(OC1COC(=O)C(C)(C)C)N1C=C(C)C(=O)NC1=O)(=O)(=O)C
• InChI: InChI=1/C16H24N2O8S/c1-9-7-18(15(21)17-13(9)19)12-6-10(26-27(5,22)23)11(25-12)8-24-14(20)16(2,3)4/h7,10-12H,6,8H2,1-5H3,(H,17,19,21)/t10-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=38.4532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.44 g/mol
• logS: -2.08456
• SlogP: 0.4911
• Reactive groups: 0

Topological Properties

• Globularity: 0.109952
• Sterimol/B1: 2.52373
• Sterimol/B2: 3.03513
• Sterimol/B3: 4.76931
• Sterimol/B4: 10.08
• Sterimol/L: 16.179

Surface and Volume Properties

• Accessible surface: 645.009
• Positive charged surface: 380.927
• Negative charged surface: 264.082
• Volume: 347.25
• Hydrophobic surface: 383.929
• Hydrophilic surface: 261.08

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• 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