PUBCHEM-ZINC05975500

MMsINC code: MMs03471001

• Type: Ionized
• Formula: C₆H₁₂NO₈S-
• SMILES: S(OC1NC(CO)C(O)C(O)C1O)(=O)(=O)[O-]
• InChI: InChI=1/C6H13NO8S/c8-1-2-3(9)4(10)5(11)6(7-2)15-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4+,5+,6+/m1/s1

Potential Energy
Epot(MMFF94)=18.0767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 258.227 g/mol
• logS: 1.07648
• SlogP: -4.1639
• Reactive groups: 0

Topological Properties

• Globularity: 0.169535
• Sterimol/B1: 2.89039
• Sterimol/B2: 2.99101
• Sterimol/B3: 3.56489
• Sterimol/B4: 6.64946
• Sterimol/L: 11.2866

Surface and Volume Properties

• Accessible surface: 393.189
• Positive charged surface: 201.634
• Negative charged surface: 191.555
• Volume: 184
• Hydrophobic surface: 116.016
• Hydrophilic surface: 277.173

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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