MMsINC Database Search


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MMsINC code: MMs01442874

Type: Neutral
Formula: C₁₆H₂₀FN₅OS

SMILES:

S(CC(=O)NC1CCCCC1)c1nnc(n1N)-c1ccccc1F

InChI:

InChI=1/C16H20FN5OS/c17-13-9-5-4-8-12(13)15-20-21-16(22(15)18)24-10-14(23)19-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6413 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -6.2108	SlogP: 2.339	Reactive groups: 0

Topological Properties
Globularity: 0.0199625	Sterimol/B1: 3.09337	Sterimol/B2: 3.14949	Sterimol/B3: 3.39718
Sterimol/B4: 5.08497	Sterimol/L: 20.7613

Surface and Volume Properties
Accessible surface: 605.364	Positive charged surface: 383.907	Negative charged surface: 221.457	Volume: 317.875
Hydrophobic surface: 442.74	Hydrophilic surface: 162.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.