NCID-ZINC04403758

MMsINC code: MMs02384881

• Type: Neutral
• Formula: C₂H₆O₉S₃
• SMILES: S(O)(=O)(=O)C(S(O)(=O)=O)CS(O)(=O)=O
• InChI: InChI=1/C2H6O9S3/c3-12(4,5)1-2(13(6,7)8)14(9,10)11/h2H,1H2,(H,3,4,5)(H,6,7,8)(H,9,10,11)

Potential Energy
Epot(MMFF94)=-57.607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 270.259 g/mol
• logS: 0.46708
• SlogP: -3.7212
• Reactive groups: 0

Topological Properties

• Globularity: 0.170859
• Sterimol/B1: 3.26821
• Sterimol/B2: 3.38409
• Sterimol/B3: 3.44859
• Sterimol/B4: 5.10912
• Sterimol/L: 10.4305

Surface and Volume Properties

• Accessible surface: 352.982
• Positive charged surface: 137.385
• Negative charged surface: 215.598
• Volume: 153.125
• Hydrophobic surface: 43.694
• Hydrophilic surface: 309.288

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• 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