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FDA-ZINC03830413

MMsINC code: MMs01726236

Type: Ionized
Formula: C₁₆H₁₆N₉O₅S₃-

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)/p-1/b21-8-/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.234 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 510.56 g/mol	logS: -4.77127	SlogP: -1.8453	Reactive groups: 0

Topological Properties
Globularity: 0.0932266	Sterimol/B1: 3.47346	Sterimol/B2: 5.40204	Sterimol/B3: 5.51087
Sterimol/B4: 5.68593	Sterimol/L: 18.6415

Surface and Volume Properties
Accessible surface: 676.614	Positive charged surface: 320.907	Negative charged surface: 283.915	Volume: 400.5
Hydrophobic surface: 372.772	Hydrophilic surface: 303.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 2	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

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Parent related molecule:

MMs01726235
FDA-ZINC03830413