PUBCHEM-ZINC06491884

MMsINC code: MMs03765520

• Type: Ionized
• Formula: C₄H₉O₃S₂-
• 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)/p-1/t4-/m1/s1

Potential Energy
Epot(MMFF94)=8.4748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 169.245 g/mol
• logS: -1.0017
• SlogP: 0.2831
• Reactive groups: 0

Topological Properties

• Globularity: 0.118205
• Sterimol/B1: 2.28402
• Sterimol/B2: 3.10051
• Sterimol/B3: 3.29928
• Sterimol/B4: 5.66842
• Sterimol/L: 10.7983

Surface and Volume Properties

• Accessible surface: 325.065
• Positive charged surface: 145.231
• Negative charged surface: 179.834
• Volume: 135.875
• Hydrophobic surface: 164.848
• Hydrophilic surface: 160.217

Pharmacophoric Properties

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