PUBCHEM-ZINC05965636

MMsINC code: MMs03465726

• Type: Ionized
• Formula: C₅H₁₂NO₆S₂-
• SMILES: S(=O)(=O)([O-])CC[NH+](CCS(=O)(=O)[O-])C
• InChI: InChI=1/C5H13NO6S2/c1-6(2-4-13(7,8)9)3-5-14(10,11)12/h2-5H2,1H3,(H,7,8,9)(H,10,11,12)/p-1

Potential Energy
Epot(MMFF94)=-15.5452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 246.284 g/mol
• logS: 0.35182
• SlogP: -3.4085
• Reactive groups: 0

Topological Properties

• Globularity: 0.104737
• Sterimol/B1: 1.969
• Sterimol/B2: 2.97265
• Sterimol/B3: 3.27411
• Sterimol/B4: 5.79799
• Sterimol/L: 13.4383

Surface and Volume Properties

• Accessible surface: 401.038
• Positive charged surface: 175.502
• Negative charged surface: 225.536
• Volume: 184.25
• Hydrophobic surface: 134.969
• Hydrophilic surface: 266.069

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 6
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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