NCID-ZINC04096094

MMsINC code: MMs02382552

• Type: Neutral
• Formula: C₄H₉O₂S+
• SMILES: [S+](CC(O)=O)(C)C
• InChI: InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-19.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.18 g/mol
• logS: -0.44788
• SlogP: -0.0511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0993958
• Sterimol/B1: 2.1318
• Sterimol/B2: 2.59458
• Sterimol/B3: 2.88031
• Sterimol/B4: 5.05454
• Sterimol/L: 9.76836

Surface and Volume Properties

• Accessible surface: 291.736
• Positive charged surface: 198.096
• Negative charged surface: 93.6396
• Volume: 115.5
• Hydrophobic surface: 137.4
• Hydrophilic surface: 154.336

Pharmacophoric Properties

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