MMsINC Database Search


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MMsINC code: MMs02167724

Type: Neutral
Formula: C₂₂H₁₅FN₂OS

SMILES:

s1c(C(=O)c2ccccc2)c(nc1Nc1ccc(F)cc1)-c1ccccc1

InChI:

InChI=1/C22H15FN2OS/c23-17-11-13-18(14-12-17)24-22-25-19(15-7-3-1-4-8-15)21(27-22)20(26)16-9-5-2-6-10-16/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.986 kcal/mol

Physical Properties
Molecular Weight: 374.439 g/mol	logS: -7.39246	SlogP: 5.9238	Reactive groups: 0

Topological Properties
Globularity: 0.125988	Sterimol/B1: 2.12714	Sterimol/B2: 4.22759	Sterimol/B3: 4.26117
Sterimol/B4: 8.83737	Sterimol/L: 15.6556

Surface and Volume Properties
Accessible surface: 619.625	Positive charged surface: 316.626	Negative charged surface: 302.999	Volume: 345.75
Hydrophobic surface: 551.925	Hydrophilic surface: 67.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.