PUBCHEM-ZINC05131757

MMsINC code: MMs03206637

• Type: Neutral
• Formula: C₃H₆O₂S₂
• SMILES: SC(C(O)=O)CS
• InChI: InChI=1/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=15.689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.211 g/mol
• logS: -1.5633
• SlogP: 0.2992
• Reactive groups: 1

Topological Properties

• Globularity: 0.177644
• Sterimol/B1: 2.56916
• Sterimol/B2: 2.91857
• Sterimol/B3: 3.24837
• Sterimol/B4: 4.59872
• Sterimol/L: 9.47787

Surface and Volume Properties

• Accessible surface: 287.566
• Positive charged surface: 143.56
• Negative charged surface: 144.007
• Volume: 112.25
• Hydrophobic surface: 101.174
• Hydrophilic surface: 186.392

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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