PUBCHEM-ZINC06019785

MMsINC code: MMs03495003

• Type: Ionized
• Formula: C₃H₇O₅S₃-
• SMILES: S(=O)(=O)([O-])CCS(SC)(=O)=O
• InChI: InChI=1/C3H8O5S3/c1-9-11(7,8)3-2-10(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1

Potential Energy
Epot(MMFF94)=-13.4365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.282 g/mol
• logS: -0.89758
• SlogP: -0.7756
• Reactive groups: 0

Topological Properties

• Globularity: 0.112849
• Sterimol/B1: 3.1253
• Sterimol/B2: 3.19101
• Sterimol/B3: 3.34097
• Sterimol/B4: 5.01384
• Sterimol/L: 11.5324

Surface and Volume Properties

• Accessible surface: 353.384
• Positive charged surface: 108.368
• Negative charged surface: 245.016
• Volume: 148
• Hydrophobic surface: 128.338
• Hydrophilic surface: 225.046

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 3
• 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