PUBCHEM-ZINC06491884

MMsINC code: MMs03765519

• Type: Neutral
• Formula: C₄H₁₀O₃S₂
• SMILES: S(CC(S(O)(=O)=O)C)C
• InChI: InChI=1/C4H10O3S2/c1-4(3-8-2)9(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/t4-/m1/s1

Potential Energy
Epot(MMFF94)=2.92039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.253 g/mol
• logS: -0.93018
• SlogP: 0.06
• Reactive groups: 0

Topological Properties

• Globularity: 0.106037
• Sterimol/B1: 2.4434
• Sterimol/B2: 3.12028
• Sterimol/B3: 3.2891
• Sterimol/B4: 5.60177
• Sterimol/L: 10.1874

Surface and Volume Properties

• Accessible surface: 332.21
• Positive charged surface: 185.389
• Negative charged surface: 146.821
• Volume: 138.75
• Hydrophobic surface: 178.375
• Hydrophilic surface: 153.835

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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