IFLAB-ZINC03865747

MMsINC code: MMs02005747

• Type: Ionized
• Formula: C₄H₆O₁₀S₃-2
• SMILES: S(OC1CS(=O)(=O)CC1OS(=O)(=O)[O-])(=O)(=O)[O-]
• InChI: InChI=1/C4H8O10S3/c5-15(6)1-3(13-16(7,8)9)4(2-15)14-17(10,11)12/h3-4H,1-2H2,(H,7,8,9)(H,10,11,12)/p-2/t3-,4+

Potential Energy
Epot(MMFF94)=-12.1306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.28 g/mol
• logS: -0.54381
• SlogP: -2.8944
• Reactive groups: 0

Topological Properties

• Globularity: 0.225395
• Sterimol/B1: 2.51584
• Sterimol/B2: 4.0368
• Sterimol/B3: 4.33518
• Sterimol/B4: 5.99114
• Sterimol/L: 10.6867

Surface and Volume Properties

• Accessible surface: 403.88
• Positive charged surface: 93.3184
• Negative charged surface: 310.561
• Volume: 178.625
• Hydrophobic surface: 87.8104
• Hydrophilic surface: 316.0696

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 6
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1