NCID-ZINC04775712

MMsINC code: MMs02404239

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: SCC(C(O)=O)(C)C
• InChI: InChI=1/C5H10O2S/c1-5(2,3-8)4(6)7/h8H,3H2,1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=13.6545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -0.8603
• SlogP: 1.027
• Reactive groups: 1

Topological Properties

• Globularity: 0.418517
• Sterimol/B1: 2.11784
• Sterimol/B2: 2.37464
• Sterimol/B3: 4.70454
• Sterimol/B4: 4.87459
• Sterimol/L: 9.55655

Surface and Volume Properties

• Accessible surface: 299.811
• Positive charged surface: 182.587
• Negative charged surface: 117.224
• Volume: 127.5
• Hydrophobic surface: 141.062
• Hydrophilic surface: 158.749

Pharmacophoric Properties

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