NCID-ZINC04804179

MMsINC code: MMs02408474

• Type: Neutral
• Formula: C₂₇H₁₉N₃O₈S₂
• SMILES: S(O)(=O)(=O)c1cc(N=Nc2ccc(cc2)C(=O)Nc2cc3c(cc(S(O)(=O)=O)cc3)cc2)c(O)c2c1cccc2
• InChI: InChI=1/C27H19N3O8S2/c31-26-23-4-2-1-3-22(23)25(40(36,37)38)15-24(26)30-29-19-9-5-16(6-10-19)27(32)28-20-11-7-18-14-21(39(33,34)35)12-8-17(18)13-20/h1-15,31H,(H,28,32)(H,33,34,35)(H,36,37,38)/b30-29+

Potential Energy
Epot(MMFF94)=137.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.594 g/mol
• logS: -8.74162
• SlogP: 4.7283
• Reactive groups: 0

Topological Properties

• Globularity: 0.010062
• Sterimol/B1: 2.90147
• Sterimol/B2: 3.56838
• Sterimol/B3: 3.77954
• Sterimol/B4: 6.94616
• Sterimol/L: 26.4244

Surface and Volume Properties

• Accessible surface: 835.782
• Positive charged surface: 366.77
• Negative charged surface: 447.202
• Volume: 468.875
• Hydrophobic surface: 527.064
• Hydrophilic surface: 308.718

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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