MMsINC Database Search


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MMsINC code: MMs01254414

Type: Neutral
Formula: C₁₈H₁₅FN₂OS

SMILES:

S(CC(C)=C)C1=Nc2c(cccc2)C(=O)N1c1ccccc1F

InChI:

InChI=1/C18H15FN2OS/c1-12(2)11-23-18-20-15-9-5-3-7-13(15)17(22)21(18)16-10-6-4-8-14(16)19/h3-10H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7819 kcal/mol

Physical Properties
Molecular Weight: 326.395 g/mol	logS: -5.76532	SlogP: 4.7829	Reactive groups: 0

Topological Properties
Globularity: 0.122519	Sterimol/B1: 2.49557	Sterimol/B2: 2.66988	Sterimol/B3: 4.99417
Sterimol/B4: 9.10463	Sterimol/L: 14.1654

Surface and Volume Properties
Accessible surface: 559.985	Positive charged surface: 299.945	Negative charged surface: 260.039	Volume: 303.75
Hydrophobic surface: 470.319	Hydrophilic surface: 89.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.