PUBCHEM-ZINC01532883

MMsINC code: MMs02813781

• Type: Ionized
• Formula: C₅H₇O₃S-
• SMILES: S(CCC(=O)C(=O)[O-])C
• InChI: InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=32.8398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.174 g/mol
• logS: -1.05198
• SlogP: -0.9415
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449344
• Sterimol/B1: 2.37862
• Sterimol/B2: 2.37966
• Sterimol/B3: 3.30326
• Sterimol/B4: 3.4467
• Sterimol/L: 11.7978

Surface and Volume Properties

• Accessible surface: 320.781
• Positive charged surface: 155.443
• Negative charged surface: 165.338
• Volume: 128.125
• Hydrophobic surface: 147.209
• Hydrophilic surface: 173.572

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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