NCID-ZINC01644621

MMsINC code: MMs02285659

• Type: Neutral
• Formula: C₆H₁₀O₃S
• SMILES: S(C(CC)C(O)=O)C(=O)C
• InChI: InChI=1/C6H10O3S/c1-3-5(6(8)9)10-4(2)7/h5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1

Potential Energy
Epot(MMFF94)=10.1851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.209 g/mol
• logS: -1.50191
• SlogP: 1.1293
• Reactive groups: 0

Topological Properties

• Globularity: 0.103062
• Sterimol/B1: 2.14008
• Sterimol/B2: 2.77123
• Sterimol/B3: 3.10455
• Sterimol/B4: 6.52311
• Sterimol/L: 10.1998

Surface and Volume Properties

• Accessible surface: 345.912
• Positive charged surface: 198.714
• Negative charged surface: 147.198
• Volume: 146.625
• Hydrophobic surface: 186.88
• Hydrophilic surface: 159.032

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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