FDA-ZINC03830414

MMsINC code: MMs01726237

• Type: Neutral
• Formula: C₁₆H₁₇N₉O₅S₃
• SMILES: s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13+/m1/s1

Potential Energy
Epot(MMFF94)=118.482 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.568 g/mol
• logS: -4.51082
• SlogP: -0.5106
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464358
• Sterimol/B1: 4.09977
• Sterimol/B2: 4.42128
• Sterimol/B3: 4.74758
• Sterimol/B4: 6.75869
• Sterimol/L: 20.6169

Surface and Volume Properties

• Accessible surface: 744.61
• Positive charged surface: 416.479
• Negative charged surface: 275.781
• Volume: 405.5
• Hydrophobic surface: 377.023
• Hydrophilic surface: 367.587

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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