ACROSORGANICS-ZINC01664865

MMsINC code: MMs00010373

• Type: Neutral
• Formula: C₁₀H₈O₉S₃
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1ccc(S(O)(=O)=O)c2
• InChI: InChI=1/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)

Potential Energy
Epot(MMFF94)=25.3349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.363 g/mol
• logS: -3.41297
• SlogP: -1.1172
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455651
• Sterimol/B1: 2.70476
• Sterimol/B2: 3.44117
• Sterimol/B3: 4.17003
• Sterimol/B4: 6.45269
• Sterimol/L: 13.3115

Surface and Volume Properties

• Accessible surface: 491.222
• Positive charged surface: 155.539
• Negative charged surface: 324.612
• Volume: 242.75
• Hydrophobic surface: 139.952
• Hydrophilic surface: 351.27

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