ALFAAESAR-ZINC01635711

MMsINC code: MMs00021566

• Type: Ionized
• Formula: C₅H₆O₄S₂-2
• SMILES: S(CC(=O)[O-])CSCC(=O)[O-]
• InChI: InChI=1/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2

Potential Energy
Epot(MMFF94)=40.2006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 194.231 g/mol
• logS: -1.79238
• SlogP: -2.0899
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646511
• Sterimol/B1: 2.40594
• Sterimol/B2: 3.0819
• Sterimol/B3: 3.14079
• Sterimol/B4: 4.16908
• Sterimol/L: 12.5148

Surface and Volume Properties

• Accessible surface: 357.096
• Positive charged surface: 130.554
• Negative charged surface: 226.541
• Volume: 152.375
• Hydrophobic surface: 103.454
• Hydrophilic surface: 253.642

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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