SIAL-ZINC04545868

MMsINC code: MMs03921968

• Type: Neutral
• Formula: C₆H₁₃NO₈S
• SMILES: S(OC1C(N)C(OC(CO)C1O)O)(O)(=O)=O
• InChI: InChI=1/C6H13NO8S/c7-3-5(15-16(11,12)13)4(9)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4+,5+,6+/m0/s1

Potential Energy
Epot(MMFF94)=38.9769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 259.235 g/mol
• logS: 0.8784
• SlogP: -3.9936
• Reactive groups: 0

Topological Properties

• Globularity: 0.250559
• Sterimol/B1: 3.77457
• Sterimol/B2: 3.81408
• Sterimol/B3: 3.94744
• Sterimol/B4: 5.1645
• Sterimol/L: 11.5358

Surface and Volume Properties

• Accessible surface: 398.768
• Positive charged surface: 259.441
• Negative charged surface: 139.326
• Volume: 186.625
• Hydrophobic surface: 99.9555
• Hydrophilic surface: 298.8125

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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