MMsINC Database Search


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MMsINC code: MMs02039666

Type: Neutral
Formula: C₁₈H₁₆FN₃OS

SMILES:

S(CCNC(=O)c1cc(F)ccc1)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C18H16FN3OS/c19-15-8-4-7-14(11-15)17(23)20-9-10-24-18-21-12-16(22-18)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7464 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -6.24287	SlogP: 3.7379	Reactive groups: 0

Topological Properties
Globularity: 0.00253636	Sterimol/B1: 2.37545	Sterimol/B2: 2.37626	Sterimol/B3: 4.33522
Sterimol/B4: 4.66561	Sterimol/L: 21.2571

Surface and Volume Properties
Accessible surface: 615.386	Positive charged surface: 339.079	Negative charged surface: 276.306	Volume: 315.875
Hydrophobic surface: 490.615	Hydrophilic surface: 124.771

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.