NCID-ZINC01586792

MMsINC code: MMs02242773

• Type: Neutral
• Formula: C₆H₁₂O₂S
• SMILES: S(CCC(O)=O)CCC
• InChI: InChI=1/C6H12O2S/c1-2-4-9-5-3-6(7)8/h2-5H2,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=-2.85489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.226 g/mol
• logS: -0.98916
• SlogP: 1.6043
• Reactive groups: 0

Topological Properties

• Globularity: 0.0367914
• Sterimol/B1: 2.37484
• Sterimol/B2: 2.37606
• Sterimol/B3: 2.88524
• Sterimol/B4: 3.4764
• Sterimol/L: 13.5028

Surface and Volume Properties

• Accessible surface: 359.582
• Positive charged surface: 243.012
• Negative charged surface: 116.569
• Volume: 148.5
• Hydrophobic surface: 204.968
• Hydrophilic surface: 154.614

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