SIAL-ZINC04533953

MMsINC code: MMs03918973

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=48.4601 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: 0.0894122
• Sterimol/B1: 2.05256
• Sterimol/B2: 3.32228
• Sterimol/B3: 3.62937
• Sterimol/B4: 7.10911
• Sterimol/L: 14.0924

Surface and Volume Properties

• Accessible surface: 483.419
• Positive charged surface: 258.185
• Negative charged surface: 225.234
• Volume: 230.875
• Hydrophobic surface: 152.531
• Hydrophilic surface: 330.888

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