PUBCHEM-ZINC04534024

MMsINC code: MMs03130870

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

Potential Energy
Epot(MMFF94)=52.1132 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: 0.160177
• Sterimol/B1: 2.2111
• Sterimol/B2: 3.66916
• Sterimol/B3: 3.89044
• Sterimol/B4: 8.03223
• Sterimol/L: 12.2633

Surface and Volume Properties

• Accessible surface: 461.17
• Positive charged surface: 278.762
• Negative charged surface: 182.408
• Volume: 227.125
• Hydrophobic surface: 172.575
• Hydrophilic surface: 288.595

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