FDA-ZINC03830332

MMsINC code: MMs01726120

• Type: Neutral
• Formula: C₂₇H₂₀N₄O₉S₂
• SMILES: S(O)(=O)(=O)c1c2c(cccc2)c(N=Nc2c(O)c(cc(N=Nc3c4c(cccc4)c(S(O)(=O)=O)cc3)c2O)CO)cc1
• InChI: InChI=1/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,32-34H,14H2,(H,35,36,37)(H,38,39,40)/b30-28+,31-29+

Potential Energy
Epot(MMFF94)=166.183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 608.608 g/mol
• logS: -8.0735
• SlogP: 5.3557
• Reactive groups: 0

Topological Properties

• Globularity: 0.00521849
• Sterimol/B1: 2.54567
• Sterimol/B2: 3.26818
• Sterimol/B3: 5.78866
• Sterimol/B4: 8.57
• Sterimol/L: 22.5942

Surface and Volume Properties

• Accessible surface: 852.115
• Positive charged surface: 401.63
• Negative charged surface: 428.343
• Volume: 489.5
• Hydrophobic surface: 511.06
• Hydrophilic surface: 341.055

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 13
• 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