PUBCHEM-ZINC03130413

MMsINC code: MMs02998447

• Type: Neutral
• Formula: C₇H₁₄O₄S
• SMILES: S(=O)(=O)(CCCC)CCC(O)=O
• InChI: InChI=1/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=-8.94314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.251 g/mol
• logS: -0.62367
• SlogP: 0.676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414702
• Sterimol/B1: 3.0355
• Sterimol/B2: 3.03667
• Sterimol/B3: 3.21732
• Sterimol/B4: 3.41192
• Sterimol/L: 14.703

Surface and Volume Properties

• Accessible surface: 398.4
• Positive charged surface: 249.752
• Negative charged surface: 148.648
• Volume: 176.125
• Hydrophobic surface: 219.711
• Hydrophilic surface: 178.689

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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