MAYBRIDGE-ZINC00135386

MMsINC code: MMs02138161

• Type: Ionized
• Formula: C₆H₉O₃S-
• SMILES: S(C(=O)C)CC(C(=O)[O-])C
• InChI: InChI=1/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=6.00982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.201 g/mol
• logS: -1.31707
• SlogP: -0.3479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0794345
• Sterimol/B1: 2.32224
• Sterimol/B2: 2.5697
• Sterimol/B3: 3.31194
• Sterimol/B4: 4.78745
• Sterimol/L: 11.5098

Surface and Volume Properties

• Accessible surface: 344.877
• Positive charged surface: 178.991
• Negative charged surface: 165.886
• Volume: 146.25
• Hydrophobic surface: 175.934
• Hydrophilic surface: 168.943

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