APOLLO-ZINC04293905

MMsINC code: MMs00058971

• Type: Ionized
• Formula: C₄H₇O₄S₂-
• SMILES: S(SC)(=O)(=O)CCC(=O)[O-]
• InChI: InChI=1/C4H8O4S2/c1-9-10(7,8)3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1

Potential Energy
Epot(MMFF94)=-7.42734 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 183.228 g/mol
• logS: -0.94372
• SlogP: -1.1808
• Reactive groups: 0

Topological Properties

• Globularity: 0.101564
• Sterimol/B1: 3.00618
• Sterimol/B2: 3.07478
• Sterimol/B3: 3.29859
• Sterimol/B4: 4.82288
• Sterimol/L: 11.3684

Surface and Volume Properties

• Accessible surface: 334.645
• Positive charged surface: 128.924
• Negative charged surface: 205.721
• Volume: 138.25
• Hydrophobic surface: 129.301
• Hydrophilic surface: 205.344

Pharmacophoric Properties

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