NCID-ZINC01688762

MMsINC code: MMs02321362

• Type: Neutral
• Formula: C₇H₈O₃S₂
• SMILES: S(CS(O)(=O)=O)c1ccccc1
• InChI: InChI=1/C7H8O3S2/c8-12(9,10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

Potential Energy
Epot(MMFF94)=40.0373 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.27 g/mol
• logS: -2.13233
• SlogP: 1.0583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866781
• Sterimol/B1: 2.99137
• Sterimol/B2: 3.09689
• Sterimol/B3: 3.38566
• Sterimol/B4: 5.07093
• Sterimol/L: 10.9769

Surface and Volume Properties

• Accessible surface: 358.892
• Positive charged surface: 164.359
• Negative charged surface: 194.534
• Volume: 161.625
• Hydrophobic surface: 212.874
• Hydrophilic surface: 146.018

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