NCID-ZINC05922845

MMsINC code: MMs02511354

• Type: Neutral
• Formula: C₁₈H₂₅N₆O₉PS
• SMILES: SP(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=CC(=NC2=O)N)CC1O)=O
• InChI: InChI=1/C18H25N6O9PS/c19-13-1-3-23(17(27)21-13)15-5-9(26)12(32-15)8-30-34(29,35)33-10-6-16(31-11(10)7-25)24-4-2-14(20)22-18(24)28/h1-4,9-12,15-16,25-26H,5-8H2,(H,29,35)(H2,19,21,27)(H2,20,22,28)/t9-,10-,11-,12+,15+,16-,34+/m1/s1

Potential Energy
Epot(MMFF94)=36.1003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 532.471 g/mol
• logS: -2.8892
• SlogP: -1.4479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703649
• Sterimol/B1: 3.68678
• Sterimol/B2: 4.51696
• Sterimol/B3: 4.74667
• Sterimol/B4: 8.63324
• Sterimol/L: 18.0246

Surface and Volume Properties

• Accessible surface: 786.844
• Positive charged surface: 497.701
• Negative charged surface: 289.143
• Volume: 431.5
• Hydrophobic surface: 345.555
• Hydrophilic surface: 441.289

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0