NCID-ZINC04946637

MMsINC code: MMs02418294

• Type: Neutral
• Formula: C₂₀H₂₃N₅O₆S
• SMILES: S(Cc1ccccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC(C(O)=O)C
• InChI: InChI=1/C20H23N5O6S/c1-10(19(29)30)22-20-23-16-13(17(24-20)32-8-11-5-3-2-4-6-11)21-9-25(16)18-15(28)14(27)12(7-26)31-18/h2-6,9-10,12,14-15,18,26-28H,7-8H2,1H3,(H,29,30)(H,22,23,24)/t10-,12+,14-,15-,18+/m1/s1

Potential Energy
Epot(MMFF94)=103.851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.499 g/mol
• logS: -4.75235
• SlogP: 0.977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615405
• Sterimol/B1: 2.91977
• Sterimol/B2: 4.05765
• Sterimol/B3: 4.97868
• Sterimol/B4: 8.66204
• Sterimol/L: 19.1713

Surface and Volume Properties

• Accessible surface: 729.075
• Positive charged surface: 485.062
• Negative charged surface: 244.013
• Volume: 402.875
• Hydrophobic surface: 387.481
• Hydrophilic surface: 341.594

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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