CHEMBRIDGE-ZINC04950969

MMsINC code: MMs00813717

• Type: Neutral
• Formula: C₄H₈O₄S
• SMILES: S(O)(=O)CC(C(O)=O)C
• InChI: InChI=1/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=4.87874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.17 g/mol
• logS: 0.1599
• SlogP: -0.6369
• Reactive groups: 0

Topological Properties

• Globularity: 0.129643
• Sterimol/B1: 2.07542
• Sterimol/B2: 2.56435
• Sterimol/B3: 3.6565
• Sterimol/B4: 4.98576
• Sterimol/L: 10.5324

Surface and Volume Properties

• Accessible surface: 307.5
• Positive charged surface: 187.404
• Negative charged surface: 120.096
• Volume: 120.375
• Hydrophobic surface: 92.8767
• Hydrophilic surface: 214.6233

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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