NCID-ZINC04366944

MMsINC code: MMs02384375

• Type: Neutral
• Formula: C₂₆H₁₉N₅O₇S₂
• SMILES: S(O)(=O)(=O)c1c2c(c(O)c(N=Nc3c4c(cccc4)c(N=Nc4ccc(S(O)(=O)=O)cc4)cc3)cc2)c(N)cc1
• InChI: InChI=1/C26H19N5O7S2/c27-20-10-14-24(40(36,37)38)19-9-11-23(26(32)25(19)20)31-30-22-13-12-21(17-3-1-2-4-18(17)22)29-28-15-5-7-16(8-6-15)39(33,34)35/h1-14,32H,27H2,(H,33,34,35)(H,36,37,38)/b29-28+,31-30+

Potential Energy
Epot(MMFF94)=159.465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.598 g/mol
• logS: -8.38531
• SlogP: 5.4736
• Reactive groups: 0

Topological Properties

• Globularity: 0.0040348
• Sterimol/B1: 2.52823
• Sterimol/B2: 3.07519
• Sterimol/B3: 3.2125
• Sterimol/B4: 10.1712
• Sterimol/L: 24.9104

Surface and Volume Properties

• Accessible surface: 830.521
• Positive charged surface: 373.536
• Negative charged surface: 434.842
• Volume: 466.625
• Hydrophobic surface: 520.701
• Hydrophilic surface: 309.82

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 3
• Oprea's lead like rule: 0