MMsINC Database Search


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MMsINC code: MMs00220806

Type: Neutral
Formula: C₁₉H₁₈FN₃OS

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1[nH]cc(n1)-c1ccc(F)cc1

InChI:

InChI=1/C19H18FN3OS/c1-12-4-3-5-13(2)18(12)23-17(24)11-25-19-21-10-16(22-19)14-6-8-15(20)9-7-14/h3-10H,11H2,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4655 kcal/mol

Physical Properties
Molecular Weight: 355.437 g/mol	logS: -6.61977	SlogP: 4.56344	Reactive groups: 0

Topological Properties
Globularity: 0.0395947	Sterimol/B1: 2.35796	Sterimol/B2: 3.23818	Sterimol/B3: 4.95749
Sterimol/B4: 6.50037	Sterimol/L: 19.0109

Surface and Volume Properties
Accessible surface: 613.671	Positive charged surface: 339.452	Negative charged surface: 274.219	Volume: 332.375
Hydrophobic surface: 485.899	Hydrophilic surface: 127.772

Pharmacophoric Properties
Hydrogen bond donors: 3	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.