PUBCHEM-ZINC06002663

MMsINC code: MMs03484605

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=9.88403 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: 0.102851
• Sterimol/B1: 2.1392
• Sterimol/B2: 2.56731
• Sterimol/B3: 3.20457
• Sterimol/B4: 6.585
• Sterimol/L: 10.2395

Surface and Volume Properties

• Accessible surface: 345.224
• Positive charged surface: 201.608
• Negative charged surface: 143.617
• Volume: 146.375
• Hydrophobic surface: 187.59
• Hydrophilic surface: 157.634

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