PUBCHEM-ZINC05226500

MMsINC code: MMs03225655

• 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)=96.0695 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: 0.0892849
• Sterimol/B1: 2.128
• Sterimol/B2: 3.26753
• Sterimol/B3: 3.60682
• Sterimol/B4: 10.8116
• Sterimol/L: 13.6751

Surface and Volume Properties

• Accessible surface: 538.576
• Positive charged surface: 410.401
• Negative charged surface: 128.174
• Volume: 275.875
• Hydrophobic surface: 260.251
• Hydrophilic surface: 278.325

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