ACROSORGANICS-ZINC04261888

MMsINC code: MMs00016982

• Type: Neutral
• Formula: C₁₆H₁₀N₂O₁₁S₃
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc2c1N\C(=C\1/Nc3c(cc(S(O)(=O)=O)cc3)C/1=O)\C2=O
• InChI: InChI=1/C16H10N2O11S3/c19-15-8-3-6(30(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(31(24,25)26)5-11(12(9)18-14)32(27,28)29/h1-5,17-18H,(H,21,22,23)(H,24,25,26)(H,27,28,29)/b14-13+

Potential Energy
Epot(MMFF94)=86.9565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.457 g/mol
• logS: -4.46677
• SlogP: -1.1422
• Reactive groups: 1

Topological Properties

• Globularity: 0.0125136
• Sterimol/B1: 2.99979
• Sterimol/B2: 3.14056
• Sterimol/B3: 3.25847
• Sterimol/B4: 7.27605
• Sterimol/L: 19.2489

Surface and Volume Properties

• Accessible surface: 647.666
• Positive charged surface: 256.649
• Negative charged surface: 391.016
• Volume: 344
• Hydrophobic surface: 198.779
• Hydrophilic surface: 448.887

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0