NCID-ZINC01555532

MMsINC code: MMs02219220

• Type: Ionized
• Formula: C₅H₁₁O₃S-
• SMILES: S(=O)(=O)([O-])CCC(C)C
• InChI: InChI=1/C5H12O3S/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=10.7535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.206 g/mol
• logS: -1.24203
• SlogP: 0.5777
• Reactive groups: 0

Topological Properties

• Globularity: 0.141586
• Sterimol/B1: 2.2577
• Sterimol/B2: 3.12072
• Sterimol/B3: 3.25091
• Sterimol/B4: 4.86928
• Sterimol/L: 10.3947

Surface and Volume Properties

• Accessible surface: 323.742
• Positive charged surface: 171.543
• Negative charged surface: 152.199
• Volume: 133.75
• Hydrophobic surface: 169.23
• Hydrophilic surface: 154.512

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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