PUBCHEM-ZINC02379171

MMsINC code: MMs02885813

• Type: Ionized
• Formula: C₅H₁₁O₅S₃-
• SMILES: S(=O)(=O)([O-])CCCCSS(=O)(=O)C
• InChI: InChI=1/C5H12O5S3/c1-12(6,7)11-4-2-3-5-13(8,9)10/h2-5H2,1H3,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=4.0861 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.336 g/mol
• logS: -1.30112
• SlogP: 0.0046
• Reactive groups: 0

Topological Properties

• Globularity: 0.116957
• Sterimol/B1: 2.3917
• Sterimol/B2: 2.59552
• Sterimol/B3: 4.28571
• Sterimol/B4: 5.12645
• Sterimol/L: 13.1154

Surface and Volume Properties

• Accessible surface: 410.463
• Positive charged surface: 163.338
• Negative charged surface: 247.125
• Volume: 183.75
• Hydrophobic surface: 180.643
• Hydrophilic surface: 229.82

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