NCID-ZINC01658936

MMsINC code: MMs02296673

• Type: Neutral
• Formula: C₂₀H₁₉N₅O₆S
• SMILES: S(Cc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)c1cc2c(nc1)N=C(NC2=O)N
• InChI: InChI=1/C20H19N5O6S/c21-20-24-16-13(18(29)25-20)7-12(8-22-16)32-9-10-1-3-11(4-2-10)17(28)23-14(19(30)31)5-6-15(26)27/h1-4,7-8,14H,5-6,9H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,22,24,25,29)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=37.9174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.467 g/mol
• logS: -4.20258
• SlogP: 1.3777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0317
• Sterimol/B1: 2.28944
• Sterimol/B2: 4.13681
• Sterimol/B3: 5.46217
• Sterimol/B4: 6.53131
• Sterimol/L: 22.3755

Surface and Volume Properties

• Accessible surface: 727.081
• Positive charged surface: 426.265
• Negative charged surface: 300.817
• Volume: 388.375
• Hydrophobic surface: 282.537
• Hydrophilic surface: 444.544

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0