MMsINC Database Search


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MMsINC code: MMs00368008

Type: Neutral
Formula: C₁₉H₁₇FN₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1C)-c1cc(F)ccc1

InChI:

InChI=1/C19H17FN4OS/c1-23-18(14-6-4-7-15(20)11-14)21-22-19(23)26-12-17(25)24-10-9-13-5-2-3-8-16(13)24/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9374 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -6.55548	SlogP: 3.66177	Reactive groups: 0

Topological Properties
Globularity: 0.00846044	Sterimol/B1: 2.38399	Sterimol/B2: 2.38746	Sterimol/B3: 2.55241
Sterimol/B4: 7.69334	Sterimol/L: 18.3927

Surface and Volume Properties
Accessible surface: 603.96	Positive charged surface: 345.184	Negative charged surface: 258.775	Volume: 335.25
Hydrophobic surface: 501.415	Hydrophilic surface: 102.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.