NCID-ZINC04802721

MMsINC code: MMs02407670

• Type: Neutral
• Formula: C₁₆H₁₉N₅O₇S
• SMILES: S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)N
• InChI: InChI=1/C16H19N5O7S/c1-6(22)25-4-9-11(26-7(2)23)12(27-8(3)24)15(28-9)21-5-18-10-13(21)19-16(17)20-14(10)29/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,29)/t9-,11+,12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=72.2841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.422 g/mol
• logS: -3.77315
• SlogP: -0.4726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0662759
• Sterimol/B1: 2.6831
• Sterimol/B2: 3.18431
• Sterimol/B3: 4.8878
• Sterimol/B4: 9.1756
• Sterimol/L: 15.9147

Surface and Volume Properties

• Accessible surface: 635.915
• Positive charged surface: 371.025
• Negative charged surface: 264.89
• Volume: 352
• Hydrophobic surface: 331.979
• Hydrophilic surface: 303.936

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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