SIAL-ZINC04533952

MMsINC code: MMs03918971

• Type: Neutral
• Formula: C₈H₁₅NO₉S
• SMILES: S(OCC(O)C(O)C(O)C(NC(=O)C)C=O)(O)(=O)=O
• InChI: InChI=1/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=55.8176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.272 g/mol
• logS: 0.52949
• SlogP: -3.9736
• Reactive groups: 1

Topological Properties

• Globularity: 0.0797732
• Sterimol/B1: 2.07755
• Sterimol/B2: 3.34931
• Sterimol/B3: 3.36885
• Sterimol/B4: 6.99888
• Sterimol/L: 13.7837

Surface and Volume Properties

• Accessible surface: 477.116
• Positive charged surface: 259.686
• Negative charged surface: 217.43
• Volume: 227.25
• Hydrophobic surface: 165.424
• Hydrophilic surface: 311.692

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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