PUBCHEM-ZINC02034663

MMsINC code: MMs02860694

• Type: Ionized
• Formula: C₅H₉O₃S-
• SMILES: S(CCC(O)C(=O)[O-])C
• InChI: InChI=1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=23.3232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.19 g/mol
• logS: -0.83794
• SlogP: -1.1497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0697842
• Sterimol/B1: 2.79374
• Sterimol/B2: 3.02067
• Sterimol/B3: 3.2953
• Sterimol/B4: 3.47696
• Sterimol/L: 11.6089

Surface and Volume Properties

• Accessible surface: 322.068
• Positive charged surface: 171.915
• Negative charged surface: 150.152
• Volume: 133
• Hydrophobic surface: 163.712
• Hydrophilic surface: 158.356

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1