PUBCHEM-ZINC05410830

MMsINC code: MMs03260325

• Type: Ionized
• Formula: C₅H₁₁O₃S₄-
• SMILES: S(C(CS)CS)CCS(=O)(=O)[O-]
• InChI: InChI=1/C5H12O3S4/c6-12(7,8)2-1-11-5(3-9)4-10/h5,9-10H,1-4H2,(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=17.6557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.404 g/mol
• logS: -2.65141
• SlogP: 0.493
• Reactive groups: 1

Topological Properties

• Globularity: 0.155092
• Sterimol/B1: 3.19077
• Sterimol/B2: 3.5083
• Sterimol/B3: 4.99221
• Sterimol/B4: 4.99492
• Sterimol/L: 11.1345

Surface and Volume Properties

• Accessible surface: 409.946
• Positive charged surface: 152.088
• Negative charged surface: 257.857
• Volume: 193.375
• Hydrophobic surface: 148.898
• Hydrophilic surface: 261.048

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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