SPECS-ZINC02575608

MMsINC code: MMs03936261

• Type: Ionized
• Formula: C₆H₅O₂S₂-
• SMILES: s1ccc(C(=O)[O-])c1SC
• InChI: InChI=1/C6H6O2S2/c1-9-6-4(5(7)8)2-3-10-6/h2-3H,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=16.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.236 g/mol
• logS: -2.60114
• SlogP: 0.8335
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677979
• Sterimol/B1: 2.15037
• Sterimol/B2: 3.71682
• Sterimol/B3: 3.85816
• Sterimol/B4: 4.88312
• Sterimol/L: 9.63298

Surface and Volume Properties

• Accessible surface: 322.193
• Positive charged surface: 113.601
• Negative charged surface: 208.592
• Volume: 143.25
• Hydrophobic surface: 199.898
• Hydrophilic surface: 122.295

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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