NCID-ZINC04642607

MMsINC code: MMs02392392

• Type: Neutral
• Formula: C₇H₈O₃S₂
• SMILES: s1cccc1C(=O)CCS(O)=O
• InChI: InChI=1/C7H8O3S2/c8-6(3-5-12(9)10)7-2-1-4-11-7/h1-2,4H,3,5H2,(H,9,10)

Potential Energy
Epot(MMFF94)=23.2601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 204.27 g/mol
• logS: -1.54841
• SlogP: 0.9769
• Reactive groups: 0

Topological Properties

• Globularity: 0.0228506
• Sterimol/B1: 2.58694
• Sterimol/B2: 2.68679
• Sterimol/B3: 3.40504
• Sterimol/B4: 3.90263
• Sterimol/L: 13.3113

Surface and Volume Properties

• Accessible surface: 375.22
• Positive charged surface: 187.264
• Negative charged surface: 187.956
• Volume: 165.875
• Hydrophobic surface: 231.63
• Hydrophilic surface: 143.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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