NCID-ZINC05385836

MMsINC code: MMs02457489

• Type: Ionized
• Formula: C₂₆H₂₆N₈O₆S-2
• SMILES: S=C(Nc1ccccc1)N1C2=C(N=C(NC2=O)N)NCC1CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C26H28N8O6S/c27-25-32-21-20(23(38)33-25)34(26(41)30-16-4-2-1-3-5-16)17(13-29-21)12-28-15-8-6-14(7-9-15)22(37)31-18(24(39)40)10-11-19(35)36/h1-9,17-18,28H,10-13H2,(H,30,41)(H,31,37)(H,35,36)(H,39,40)(H4,27,29,32,33,38)/p-2/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=101.115 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.61 g/mol
• logS: -6.46834
• SlogP: -2.2387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0810845
• Sterimol/B1: 4.2973
• Sterimol/B2: 5.12506
• Sterimol/B3: 5.5254
• Sterimol/B4: 6.32779
• Sterimol/L: 21.973

Surface and Volume Properties

• Accessible surface: 850.352
• Positive charged surface: 466.333
• Negative charged surface: 384.02
• Volume: 507.625
• Hydrophobic surface: 396.549
• Hydrophilic surface: 453.803

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0