NCID-ZINC04096094

MMsINC code: MMs02382553

• Type: Ionized
• Formula: C₄H₈O₂S
• SMILES: [S+](CC(=O)[O-])(C)C
• InChI: InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3

Potential Energy
Epot(MMFF94)=-40.1843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.172 g/mol
• logS: -0.70833
• SlogP: -1.3858
• Reactive groups: 0

Topological Properties

• Globularity: 0.184266
• Sterimol/B1: 2.18282
• Sterimol/B2: 2.70007
• Sterimol/B3: 3.31769
• Sterimol/B4: 5.02379
• Sterimol/L: 9.20868

Surface and Volume Properties

• Accessible surface: 281.08
• Positive charged surface: 171.53
• Negative charged surface: 109.549
• Volume: 111.875
• Hydrophobic surface: 132.468
• Hydrophilic surface: 148.612

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 1
• 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