MMsINC Database Search


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MMsINC code: MMs00799413

Type: Neutral
Formula: C₁₉H₁₇FN₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1C)-c1ccccc1F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4896 kcal/mol

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

Topological Properties
Globularity: 0.0187323	Sterimol/B1: 2.35581	Sterimol/B2: 2.79432	Sterimol/B3: 3.20287
Sterimol/B4: 7.70386	Sterimol/L: 18.3892

Surface and Volume Properties
Accessible surface: 607.471	Positive charged surface: 351.88	Negative charged surface: 255.591	Volume: 335.625
Hydrophobic surface: 505.049	Hydrophilic surface: 102.422

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.