NCID-ZINC01715697

MMsINC code: MMs02341494

• Type: Ionized
• Formula: C₆H₅O₃S₂-
• SMILES: S(=O)(=O)([O-])c1ccc(S)cc1
• InChI: InChI=1/C6H6O3S2/c7-11(8,9)6-3-1-5(10)2-4-6/h1-4,10H,(H,7,8,9)/p-1

Potential Energy
Epot(MMFF94)=26.3399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.235 g/mol
• logS: -2.52445
• SlogP: 0.8794
• Reactive groups: 0

Topological Properties

• Globularity: 0.044611
• Sterimol/B1: 2.47464
• Sterimol/B2: 2.66776
• Sterimol/B3: 3.10411
• Sterimol/B4: 5.00355
• Sterimol/L: 10.7361

Surface and Volume Properties

• Accessible surface: 335.647
• Positive charged surface: 103.341
• Negative charged surface: 232.306
• Volume: 143.75
• Hydrophobic surface: 161.737
• Hydrophilic surface: 173.91

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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