OAKWOOD-ZINC02391909

MMsINC code: MMs02543703

• Type: Ionized
• Formula: C₄H₁₀NO₂S-
• SMILES: S(=O)([O-])(=[NH])C(C)(C)C
• InChI: InChI=1/C4H10NO2S/c1-4(2,3)8(5,6)7/h1-3H3,(H-,5,6,7)/q-1

Potential Energy
Epot(MMFF94)=7.4402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.195 g/mol
• logS: -0.79365
• SlogP: 0.3976
• Reactive groups: 0

Topological Properties

• Globularity: 0.707467
• Sterimol/B1: 2.09688
• Sterimol/B2: 2.51391
• Sterimol/B3: 4.26303
• Sterimol/B4: 5.38132
• Sterimol/L: 8.18518

Surface and Volume Properties

• Accessible surface: 287.087
• Positive charged surface: 153.754
• Negative charged surface: 133.333
• Volume: 123
• Hydrophobic surface: 149.576
• Hydrophilic surface: 137.511

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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