SPECS-ZINC02575608

MMsINC code: MMs03936260

• Type: Neutral
• Formula: C₆H₆O₂S₂
• SMILES: s1ccc(C(O)=O)c1SC
• InChI: InChI=1/C6H6O2S2/c1-9-6-4(5(7)8)2-3-10-6/h2-3H,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=13.6676 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.244 g/mol
• logS: -2.34069
• SlogP: 2.1682
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185162
• Sterimol/B1: 2.37452
• Sterimol/B2: 2.37548
• Sterimol/B3: 3.6506
• Sterimol/B4: 5.2485
• Sterimol/L: 10.2086

Surface and Volume Properties

• Accessible surface: 328.114
• Positive charged surface: 149.969
• Negative charged surface: 178.146
• Volume: 143.75
• Hydrophobic surface: 205.389
• Hydrophilic surface: 122.725

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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