NCID-ZINC05011653

MMsINC code: MMs02427809

• Type: Neutral
• Formula: C₁₆H₁₈N₆O₆S
• SMILES: S(OCC1OC(n2nnc3c2ncnc3N)C(O)C1O)(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C16H18N6O6S/c1-8-2-4-9(5-3-8)29(25,26)27-6-10-12(23)13(24)16(28-10)22-15-11(20-21-22)14(17)18-7-19-15/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H2,17,18,19)/t10-,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=114.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.422 g/mol
• logS: -3.18081
• SlogP: -0.76788
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802747
• Sterimol/B1: 2.56772
• Sterimol/B2: 3.8838
• Sterimol/B3: 6.58404
• Sterimol/B4: 6.80662
• Sterimol/L: 18.6141

Surface and Volume Properties

• Accessible surface: 647.263
• Positive charged surface: 392.552
• Negative charged surface: 254.711
• Volume: 343.875
• Hydrophobic surface: 305.084
• Hydrophilic surface: 342.179

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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