NCID-ZINC01702409

MMsINC code: MMs02331747

• Type: Ionized
• Formula: C₆H₅O₃S₂-
• 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)/p-1

Potential Energy
Epot(MMFF94)=19.9447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.235 g/mol
• logS: -2.61027
• SlogP: 1.2389
• Reactive groups: 0

Topological Properties

• Globularity: 0.0744884
• Sterimol/B1: 3.10577
• Sterimol/B2: 3.55915
• Sterimol/B3: 3.65365
• Sterimol/B4: 4.12561
• Sterimol/L: 11.0939

Surface and Volume Properties

• Accessible surface: 336.103
• Positive charged surface: 109.124
• Negative charged surface: 226.98
• Volume: 146
• Hydrophobic surface: 184.602
• Hydrophilic surface: 151.501

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