PUBCHEM-ZINC02034663

MMsINC code: MMs02860693

• Type: Neutral
• Formula: C₅H₁₀O₃S
• SMILES: S(CCC(O)C(O)=O)C
• InChI: InChI=1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=14.9738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 150.198 g/mol
• logS: -0.57749
• SlogP: 0.185
• Reactive groups: 0

Topological Properties

• Globularity: 0.0688334
• Sterimol/B1: 2.92819
• Sterimol/B2: 2.95383
• Sterimol/B3: 3.08261
• Sterimol/B4: 3.78784
• Sterimol/L: 11.5238

Surface and Volume Properties

• Accessible surface: 334.943
• Positive charged surface: 200.81
• Negative charged surface: 134.133
• Volume: 135.375
• Hydrophobic surface: 160.707
• Hydrophilic surface: 174.236

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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