PUBCHEM-ZINC06613639

MMsINC code: MMs03818713

• Type: Neutral
• Formula: C₉H₁₅NO₈S
• SMILES: S1CC(NC1C(O)C(O)C(O)C(O)C(O)=O)C(O)=O
• InChI: InChI=1/C9H15NO8S/c11-3(4(12)6(14)9(17)18)5(13)7-10-2(1-19-7)8(15)16/h2-7,10-14H,1H2,(H,15,16)(H,17,18)/t2-,3-,4+,5-,6+,7-/m1/s1

Potential Energy
Epot(MMFF94)=106.053 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.284 g/mol
• logS: 0.43955
• SlogP: -3.3697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522943
• Sterimol/B1: 2.4179
• Sterimol/B2: 2.84526
• Sterimol/B3: 3.34833
• Sterimol/B4: 5.07102
• Sterimol/L: 15.5096

Surface and Volume Properties

• Accessible surface: 466.202
• Positive charged surface: 293.858
• Negative charged surface: 172.344
• Volume: 233.5
• Hydrophobic surface: 121.143
• Hydrophilic surface: 345.059

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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