NCID-ZINC05385835

MMsINC code: MMs02457486

• Type: Neutral
• Formula: C₂₆H₂₈N₈O₆S
• 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)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=155.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.626 g/mol
• logS: -5.94744
• SlogP: 0.4307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0889465
• Sterimol/B1: 4.43179
• Sterimol/B2: 4.56378
• Sterimol/B3: 5.92713
• Sterimol/B4: 6.5038
• Sterimol/L: 22.2077

Surface and Volume Properties

• Accessible surface: 855.312
• Positive charged surface: 513.511
• Negative charged surface: 341.801
• Volume: 505.625
• Hydrophobic surface: 405.454
• Hydrophilic surface: 449.858

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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