NCID-ZINC01697301

MMsINC code: MMs02327908

• Type: Ionized
• Formula: C₄H₉O₄S-
• SMILES: S(=O)(=O)([O-])CCCCO
• InChI: InChI=1/C4H10O4S/c5-3-1-2-4-9(6,7)8/h5H,1-4H2,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=8.00468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.178 g/mol
• logS: 0.11639
• SlogP: -0.6959
• Reactive groups: 0

Topological Properties

• Globularity: 0.105718
• Sterimol/B1: 2.42318
• Sterimol/B2: 2.69155
• Sterimol/B3: 3.37053
• Sterimol/B4: 3.4158
• Sterimol/L: 11.0324

Surface and Volume Properties

• Accessible surface: 313.434
• Positive charged surface: 167.81
• Negative charged surface: 145.624
• Volume: 123
• Hydrophobic surface: 146.782
• Hydrophilic surface: 166.652

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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