APOLLO-ZINC02379101

MMsINC code: MMs00051484

• Type: Neutral
• Formula: C₄H₁₁NO₂S₂
• SMILES: S(SCCCN)(=O)(=O)C
• InChI: InChI=1/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3

Potential Energy
Epot(MMFF94)=7.94176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.269 g/mol
• logS: -0.69864
• SlogP: 0.028
• Reactive groups: 0

Topological Properties

• Globularity: 0.145587
• Sterimol/B1: 2.18561
• Sterimol/B2: 3.22447
• Sterimol/B3: 3.78977
• Sterimol/B4: 4.40936
• Sterimol/L: 10.6571

Surface and Volume Properties

• Accessible surface: 341.821
• Positive charged surface: 203.859
• Negative charged surface: 137.962
• Volume: 144.625
• Hydrophobic surface: 170.81
• Hydrophilic surface: 171.011

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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