NCID-ZINC05922840

MMsINC code: MMs02511352

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=36.0957 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: 0.0702223
• Sterimol/B1: 3.81028
• Sterimol/B2: 4.44388
• Sterimol/B3: 4.86809
• Sterimol/B4: 8.48067
• Sterimol/L: 18.0338

Surface and Volume Properties

• Accessible surface: 783.886
• Positive charged surface: 501.689
• Negative charged surface: 282.196
• Volume: 429.5
• Hydrophobic surface: 348.633
• Hydrophilic surface: 435.253

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