PUBCHEM-ZINC05434487

MMsINC code: MMs03268975

• Type: Ionized
• Formula: C₅H₉O₃S-
• SMILES: S(=O)(C(C(=O)[O-])(C)C)C
• InChI: InChI=1/C5H10O3S/c1-5(2,4(6)7)9(3)8/h1-3H3,(H,6,7)/p-1/t9-/m0/s1

Potential Energy
Epot(MMFF94)=23.4095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.19 g/mol
• logS: -0.7619
• SlogP: -1.1066
• Reactive groups: 0

Topological Properties

• Globularity: 0.411105
• Sterimol/B1: 2.13342
• Sterimol/B2: 2.48149
• Sterimol/B3: 4.64461
• Sterimol/B4: 4.73657
• Sterimol/L: 9.22127

Surface and Volume Properties

• Accessible surface: 301.67
• Positive charged surface: 160.179
• Negative charged surface: 141.491
• Volume: 133.125
• Hydrophobic surface: 168.689
• Hydrophilic surface: 132.981

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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