ASINEX-ZINC05177765

MMsINC code: MMs00441278

• Type: Neutral
• Formula: C₇H₆O₄S
• SMILES: s1cc2OCCOc2c1C(O)=O
• InChI: InChI=1/C7H6O4S/c8-7(9)6-5-4(3-12-6)10-1-2-11-5/h3H,1-2H2,(H,8,9)

Potential Energy
Epot(MMFF94)=25.494 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.187 g/mol
• logS: -1.41055
• SlogP: 1.2175
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478818
• Sterimol/B1: 2.46425
• Sterimol/B2: 2.77732
• Sterimol/B3: 3.04452
• Sterimol/B4: 6.07972
• Sterimol/L: 10.8353

Surface and Volume Properties

• Accessible surface: 337.828
• Positive charged surface: 199.175
• Negative charged surface: 138.653
• Volume: 147.625
• Hydrophobic surface: 222.984
• Hydrophilic surface: 114.844

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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