NCID-ZINC01757820

MMsINC code: MMs02365585

• Type: Ionized
• Formula: C₄H₉O₂S-
• SMILES: S(=O)([O-])C(C)(C)C
• InChI: InChI=1/C4H10O2S/c1-4(2,3)7(5)6/h1-3H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=12.3225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 121.18 g/mol
• logS: -0.81372
• SlogP: 0.664
• Reactive groups: 0

Topological Properties

• Globularity: 0.748206
• Sterimol/B1: 2.40422
• Sterimol/B2: 3.46708
• Sterimol/B3: 3.79406
• Sterimol/B4: 4.91585
• Sterimol/L: 6.91122

Surface and Volume Properties

• Accessible surface: 276.522
• Positive charged surface: 166.928
• Negative charged surface: 109.594
• Volume: 110.5
• Hydrophobic surface: 166.928
• Hydrophilic surface: 109.594

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