PUBCHEM-ZINC06019434

MMsINC code: MMs03494807

• Type: Ionized
• Formula: C₄H₇O₄S-
• SMILES: S(=O)(=O)(CCC(=O)[O-])C
• InChI: InChI=1/C4H8O4S/c1-9(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=1.05219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.162 g/mol
• logS: 0.16008
• SlogP: -1.829
• Reactive groups: 0

Topological Properties

• Globularity: 0.110679
• Sterimol/B1: 3.07196
• Sterimol/B2: 3.07307
• Sterimol/B3: 3.09338
• Sterimol/B4: 3.67928
• Sterimol/L: 10.6339

Surface and Volume Properties

• Accessible surface: 304.26
• Positive charged surface: 137.759
• Negative charged surface: 166.501
• Volume: 118.375
• Hydrophobic surface: 136.802
• Hydrophilic surface: 167.458

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• 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