PUBCHEM-ZINC03611108

MMsINC code: MMs03021998

• Type: Ionized
• Formula: C₅H₉O₄S-
• SMILES: S(=O)(=O)(C(C(=O)[O-])(C)C)C
• InChI: InChI=1/C5H10O4S/c1-5(2,4(6)7)10(3,8)9/h1-3H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=6.56348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 165.189 g/mol
• logS: -0.61242
• SlogP: -1.4405
• Reactive groups: 0

Topological Properties

• Globularity: 0.503423
• Sterimol/B1: 2.27061
• Sterimol/B2: 2.40552
• Sterimol/B3: 4.42556
• Sterimol/B4: 4.90679
• Sterimol/L: 8.68725

Surface and Volume Properties

• Accessible surface: 307.364
• Positive charged surface: 143.494
• Negative charged surface: 163.871
• Volume: 135.5
• Hydrophobic surface: 146.522
• Hydrophilic surface: 160.842

Pharmacophoric Properties

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