PUBCHEM-ZINC05298693

MMsINC code: MMs03235364

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: SC(C(=O)[O-])(C)C
• InChI: InChI=1/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=31.2727 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -1.48971
• SlogP: -0.5553
• Reactive groups: 1

Topological Properties

• Globularity: 0.582103
• Sterimol/B1: 2.5253
• Sterimol/B2: 2.58221
• Sterimol/B3: 4.48351
• Sterimol/B4: 4.62938
• Sterimol/L: 7.32247

Surface and Volume Properties

• Accessible surface: 271.592
• Positive charged surface: 129.204
• Negative charged surface: 142.389
• Volume: 106.375
• Hydrophobic surface: 114.177
• Hydrophilic surface: 157.415

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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