ASINEX-ZINC04064975

MMsINC code: MMs00299984

• Type: Neutral
• Formula: C₃H₈O₅S₃
• SMILES: S(=O)(=O)(CCSS(O)(=O)=O)C
• InChI: InChI=1/C3H8O5S3/c1-10(4,5)3-2-9-11(6,7)8/h2-3H2,1H3,(H,6,7,8)

Potential Energy
Epot(MMFF94)=-12.2351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.29 g/mol
• logS: -0.82606
• SlogP: -0.9987
• Reactive groups: 0

Topological Properties

• Globularity: 0.130089
• Sterimol/B1: 2.43172
• Sterimol/B2: 3.1657
• Sterimol/B3: 3.79587
• Sterimol/B4: 4.74659
• Sterimol/L: 11.1944

Surface and Volume Properties

• Accessible surface: 354.566
• Positive charged surface: 141.422
• Negative charged surface: 213.143
• Volume: 150.875
• Hydrophobic surface: 129.459
• Hydrophilic surface: 225.107

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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