ACROSORGANICS-ZINC03594314

MMsINC code: MMs00015026

• Type: Neutral
• Formula: C₁₆H₁₀O₁₀S₃
• SMILES: S(O)(=O)(=O)c1cc(O)c2c3c1ccc1c3c(cc2)c(S(O)(=O)=O)cc1S(O)(=O)=O
• InChI: InChI=1/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)

Potential Energy
Epot(MMFF94)=109.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.444 g/mol
• logS: -6.25828
• SlogP: 0.3326
• Reactive groups: 0

Topological Properties

• Globularity: 0.0258168
• Sterimol/B1: 2.51813
• Sterimol/B2: 3.19977
• Sterimol/B3: 3.20664
• Sterimol/B4: 8.6598
• Sterimol/L: 15.0939

Surface and Volume Properties

• Accessible surface: 566.467
• Positive charged surface: 194.896
• Negative charged surface: 339.798
• Volume: 315
• Hydrophobic surface: 185.523
• Hydrophilic surface: 380.944

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• 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: 0