FDA-ZINC03831040

MMsINC code: MMs01726932

• Type: Ionized
• Formula: C₂H₅O₃S₂-
• SMILES: S(=O)(=O)([O-])CCS
• InChI: InChI=1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1

Potential Energy
Epot(MMFF94)=2.58473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.191 g/mol
• logS: -0.67107
• SlogP: -0.5386
• Reactive groups: 1

Topological Properties

• Globularity: 0.167763
• Sterimol/B1: 2.6351
• Sterimol/B2: 3.04203
• Sterimol/B3: 3.04303
• Sterimol/B4: 3.17398
• Sterimol/L: 9.28096

Surface and Volume Properties

• Accessible surface: 271.146
• Positive charged surface: 101.485
• Negative charged surface: 169.661
• Volume: 99.75
• Hydrophobic surface: 99.3088
• Hydrophilic surface: 171.8372

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