PUBCHEM-ZINC04566943

MMsINC code: MMs03135400

• Type: Ionized
• Formula: C₈H₁₆O₂S
• SMILES: [S+](CCCC)(CCC(=O)[O-])C
• InChI: InChI=1/C8H16O2S/c1-3-4-6-11(2)7-5-8(9)10/h3-7H2,1-2H3/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-9.94341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 176.28 g/mol
• logS: -1.63445
• SlogP: 0.1746
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603711
• Sterimol/B1: 2.85704
• Sterimol/B2: 3.095
• Sterimol/B3: 3.34849
• Sterimol/B4: 4.1511
• Sterimol/L: 14.3239

Surface and Volume Properties

• Accessible surface: 402.761
• Positive charged surface: 273.922
• Negative charged surface: 128.839
• Volume: 184.125
• Hydrophobic surface: 244.492
• Hydrophilic surface: 158.269

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 1
• 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