PUBCHEM-ZINC05830121

MMsINC code: MMs03405003

• Type: Neutral
• Formula: C₄H₈O₂S₂
• SMILES: SCC(O)C(=O)CS
• InChI: InChI=1/C4H8O2S2/c5-3(1-7)4(6)2-8/h3,5,7-8H,1-2H2/t3-/m1/s1

Potential Energy
Epot(MMFF94)=29.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.238 g/mol
• logS: -1.69627
• SlogP: -0.224
• Reactive groups: 1

Topological Properties

• Globularity: 0.114055
• Sterimol/B1: 2.48568
• Sterimol/B2: 2.50302
• Sterimol/B3: 3.33683
• Sterimol/B4: 4.05393
• Sterimol/L: 10.7548

Surface and Volume Properties

• Accessible surface: 318.878
• Positive charged surface: 170.585
• Negative charged surface: 148.292
• Volume: 129.5
• Hydrophobic surface: 139.728
• Hydrophilic surface: 179.15

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1