ACROSORGANICS-ZINC04261908

MMsINC code: MMs00017002

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₉S₃
• SMILES: S(O)(=O)(=O)C1=C\C(\C=CC1=N)=C(\c1cc(C)c(N)c(S(O)(=O)=O)c1)/c1cc(S(O)(=O)=O)c(N)cc1
• InChI: InChI=1/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,21H,22-23H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)/b19-11-,21-14+

Potential Energy
Epot(MMFF94)=108.343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.582 g/mol
• logS: -5.44585
• SlogP: -0.06382
• Reactive groups: 0

Topological Properties

• Globularity: 0.19375
• Sterimol/B1: 1.307
• Sterimol/B2: 4.57039
• Sterimol/B3: 5.28002
• Sterimol/B4: 12.1742
• Sterimol/L: 15.6422

Surface and Volume Properties

• Accessible surface: 716.834
• Positive charged surface: 346.858
• Negative charged surface: 366.594
• Volume: 413
• Hydrophobic surface: 257.678
• Hydrophilic surface: 459.156

Pharmacophoric Properties

• Hydrogen bond donors: 12
• Hydrogen bond acceptors: 10
• 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: 3
• Oprea's lead like rule: 0