AURORAFEINCHEMIE-ZINC04027790

MMsINC code: MMs00462410

• Type: Neutral
• Formula: C₁₁H₂₂N₂O₆S
• SMILES: S(CC(O)CN)C1OC(CO)C(O)C(O)C1NC(=O)C
• InChI: InChI=1/C11H22N2O6S/c1-5(15)13-8-10(18)9(17)7(3-14)19-11(8)20-4-6(16)2-12/h6-11,14,16-18H,2-4,12H2,1H3,(H,13,15)/t6-,7-,8-,9-,10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=99.9848 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.371 g/mol
• logS: 0.18424
• SlogP: -3.0171
• Reactive groups: 0

Topological Properties

• Globularity: 0.108987
• Sterimol/B1: 2.38751
• Sterimol/B2: 3.30148
• Sterimol/B3: 3.92115
• Sterimol/B4: 9.4089
• Sterimol/L: 13.7014

Surface and Volume Properties

• Accessible surface: 532.029
• Positive charged surface: 396.063
• Negative charged surface: 135.966
• Volume: 272.25
• Hydrophobic surface: 243.683
• Hydrophilic surface: 288.346

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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