MMsINC Database Search


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MMsINC code: MMs01355679

Type: Neutral
Formula: C₁₇H₂₁FN₄OS

SMILES:

S(CC(=O)NC)c1nnc(n1C1CCCCC1)-c1ccccc1F

InChI:

InChI=1/C17H21FN4OS/c1-19-15(23)11-24-17-21-20-16(13-9-5-6-10-14(13)18)22(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8341 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -6.12488	SlogP: 3.523	Reactive groups: 0

Topological Properties
Globularity: 0.0732584	Sterimol/B1: 3.46467	Sterimol/B2: 3.95772	Sterimol/B3: 4.20944
Sterimol/B4: 6.98064	Sterimol/L: 17.6522

Surface and Volume Properties
Accessible surface: 595.177	Positive charged surface: 394.532	Negative charged surface: 200.645	Volume: 323.375
Hydrophobic surface: 483.059	Hydrophilic surface: 112.118

Pharmacophoric Properties
Hydrogen bond donors: 1	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.