NCID-ZINC01692160

MMsINC code: MMs02323981

• Type: Ionized
• Formula: C₄H₉O₄S-
• SMILES: S(=O)(=O)([O-])C(O)C(C)C
• InChI: InChI=1/C4H10O4S/c1-3(2)4(5)9(6,7)8/h3-5H,1-2H3,(H,6,7,8)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=34.2913 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.178 g/mol
• logS: -0.09155
• SlogP: -0.494
• Reactive groups: 0

Topological Properties

• Globularity: 0.30448
• Sterimol/B1: 2.10689
• Sterimol/B2: 3.34128
• Sterimol/B3: 3.59393
• Sterimol/B4: 4.76162
• Sterimol/L: 9.14638

Surface and Volume Properties

• Accessible surface: 297.099
• Positive charged surface: 144.633
• Negative charged surface: 152.465
• Volume: 123.125
• Hydrophobic surface: 123.204
• Hydrophilic surface: 173.895

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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