NCID-ZINC01702409

MMsINC code: MMs02331746

• Type: Neutral
• Formula: C₆H₆O₃S₂
• SMILES: S(S(O)(=O)=O)c1ccccc1
• InChI: InChI=1/C6H6O3S2/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

Potential Energy
Epot(MMFF94)=4.56058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.243 g/mol
• logS: -2.53875
• SlogP: 1.0158
• Reactive groups: 0

Topological Properties

• Globularity: 0.0949032
• Sterimol/B1: 2.71354
• Sterimol/B2: 3.54596
• Sterimol/B3: 3.99817
• Sterimol/B4: 4.08227
• Sterimol/L: 10.8638

Surface and Volume Properties

• Accessible surface: 339.768
• Positive charged surface: 136.612
• Negative charged surface: 203.156
• Volume: 147.125
• Hydrophobic surface: 183.199
• Hydrophilic surface: 156.569

Pharmacophoric Properties

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