PUBCHEM-ZINC06002663

MMsINC code: MMs03484606

• Type: Ionized
• Formula: C₆H₉O₃S-
• SMILES: S(C(CC)C(=O)[O-])C(=O)C
• InChI: InChI=1/C6H10O3S/c1-3-5(6(8)9)10-4(2)7/h5H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=18.0965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.201 g/mol
• logS: -1.76236
• SlogP: -0.2054
• Reactive groups: 0

Topological Properties

• Globularity: 0.099602
• Sterimol/B1: 2.48905
• Sterimol/B2: 2.94425
• Sterimol/B3: 3.03391
• Sterimol/B4: 5.37672
• Sterimol/L: 10.6

Surface and Volume Properties

• Accessible surface: 333.937
• Positive charged surface: 171.186
• Negative charged surface: 162.751
• Volume: 144.625
• Hydrophobic surface: 174.252
• Hydrophilic surface: 159.685

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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