PUBCHEM-ZINC05887822

MMsINC code: MMs03429974

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: SC(CC(O)=O)CC
• InChI: InChI=1/C5H10O2S/c1-2-4(8)3-5(6)7/h4,8H,2-3H2,1H3,(H,6,7)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=5.56335 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -0.98574
• SlogP: 1.1695
• Reactive groups: 1

Topological Properties

• Globularity: 0.144541
• Sterimol/B1: 2.57545
• Sterimol/B2: 3.09119
• Sterimol/B3: 3.30332
• Sterimol/B4: 4.08429
• Sterimol/L: 10.6324

Surface and Volume Properties

• Accessible surface: 308.201
• Positive charged surface: 191.35
• Negative charged surface: 116.85
• Volume: 127
• Hydrophobic surface: 154.641
• Hydrophilic surface: 153.56

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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