PUBCHEM-ZINC04530272

MMsINC code: MMs03129396

• Type: Neutral
• Formula: C₁₁H₂₁NO₈S
• SMILES: S(CCC(NC(=O)C(O)C(O)C(O)C(O)CO)C(O)=O)C
• InChI: InChI=1/C11H21NO8S/c1-21-3-2-5(11(19)20)12-10(18)9(17)8(16)7(15)6(14)4-13/h5-9,13-17H,2-4H2,1H3,(H,12,18)(H,19,20)/t5-,6+,7+,8+,9-/m0/s1

Potential Energy
Epot(MMFF94)=95.4738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 327.354 g/mol
• logS: 0.0601
• SlogP: -3.2552
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858447
• Sterimol/B1: 2.08894
• Sterimol/B2: 3.32652
• Sterimol/B3: 4.48824
• Sterimol/B4: 8.6459
• Sterimol/L: 16.1974

Surface and Volume Properties

• Accessible surface: 556.085
• Positive charged surface: 360.073
• Negative charged surface: 196.013
• Volume: 280.875
• Hydrophobic surface: 227.32
• Hydrophilic surface: 328.765

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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