SIAL-ZINC04545866

MMsINC code: MMs03921966

• 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)=44.4495 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: 0.200125
• Sterimol/B1: 3.30108
• Sterimol/B2: 3.94398
• Sterimol/B3: 3.9667
• Sterimol/B4: 4.99531
• Sterimol/L: 11.7105

Surface and Volume Properties

• Accessible surface: 399.58
• Positive charged surface: 268.619
• Negative charged surface: 130.96
• Volume: 188
• Hydrophobic surface: 108.204
• Hydrophilic surface: 291.376

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