PUBCHEM-ZINC06020174

MMsINC code: MMs03495271

• Type: Ionized
• Formula: C₄H₇O₂S-
• SMILES: S(C(C(=O)[O-])C)C
• InChI: InChI=1/C4H8O2S/c1-3(7-2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=26.9205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 119.164 g/mol
• logS: -1.16592
• SlogP: -0.5122
• Reactive groups: 0

Topological Properties

• Globularity: 0.149897
• Sterimol/B1: 2.01122
• Sterimol/B2: 2.64919
• Sterimol/B3: 3.2066
• Sterimol/B4: 5.19011
• Sterimol/L: 9.00956

Surface and Volume Properties

• Accessible surface: 279.399
• Positive charged surface: 132.798
• Negative charged surface: 146.602
• Volume: 109.25
• Hydrophobic surface: 139.662
• Hydrophilic surface: 139.737

Pharmacophoric Properties

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