IFLAB-ZINC03865745

MMsINC code: MMs02005745

• Type: Ionized
• Formula: C₄H₆O₈S₃-2
• SMILES: S(=O)(=O)([O-])C1CS(=O)(=O)CC1S(=O)(=O)[O-]
• InChI: InChI=1/C4H8O8S3/c5-13(6)1-3(14(7,8)9)4(2-13)15(10,11)12/h3-4H,1-2H2,(H,7,8,9)(H,10,11,12)/p-2/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=-15.6906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.282 g/mol
• logS: -0.03469
• SlogP: -2.7576
• Reactive groups: 0

Topological Properties

• Globularity: 0.467976
• Sterimol/B1: 2.40989
• Sterimol/B2: 3.71045
• Sterimol/B3: 4.66634
• Sterimol/B4: 5.00233
• Sterimol/L: 9.89947

Surface and Volume Properties

• Accessible surface: 349.414
• Positive charged surface: 87.0517
• Negative charged surface: 262.362
• Volume: 165
• Hydrophobic surface: 87.3306
• Hydrophilic surface: 262.0834

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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