PUBCHEM-ZINC05132031

MMsINC code: MMs03206983

• Type: Ionized
• Formula: C₉H₁₆NO₇S-
• SMILES: SCC(NC(C(O)C(O)C(O)CO)C=O)C(=O)[O-]
• InChI: InChI=1/C9H17NO7S/c11-1-4(10-5(3-18)9(16)17)7(14)8(15)6(13)2-12/h1,4-8,10,12-15,18H,2-3H2,(H,16,17)/p-1/t4-,5+,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=68.8812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.293 g/mol
• logS: 0.17538
• SlogP: -4.7332
• Reactive groups: 1

Topological Properties

• Globularity: 0.0892675
• Sterimol/B1: 3.33504
• Sterimol/B2: 3.73953
• Sterimol/B3: 4.32078
• Sterimol/B4: 4.49466
• Sterimol/L: 14.497

Surface and Volume Properties

• Accessible surface: 459.582
• Positive charged surface: 273.057
• Negative charged surface: 186.526
• Volume: 232.25
• Hydrophobic surface: 166.638
• Hydrophilic surface: 292.944

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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: 1