NCID-ZINC01729241

MMsINC code: MMs02352359

• Type: Neutral
• Formula: C₅H₁₀O₂S
• SMILES: S(CCC(O)=O)CC
• InChI: InChI=1/C5H10O2S/c1-2-8-4-3-5(6)7/h2-4H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=-2.82131 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 134.199 g/mol
• logS: -0.78739
• SlogP: 1.2142
• Reactive groups: 0

Topological Properties

• Globularity: 0.04295
• Sterimol/B1: 2.37527
• Sterimol/B2: 2.37585
• Sterimol/B3: 2.69524
• Sterimol/B4: 3.415
• Sterimol/L: 12.2356

Surface and Volume Properties

• Accessible surface: 328.019
• Positive charged surface: 217.73
• Negative charged surface: 110.289
• Volume: 129.625
• Hydrophobic surface: 174.377
• Hydrophilic surface: 153.642

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