MMsINC Database Search


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MMsINC code: MMs02167607

Type: Neutral
Formula: C₂₂H₁₅FN₂OS

SMILES:

s1c(C(=O)c2ccc(F)cc2)c(nc1Nc1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.799 kcal/mol

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

Topological Properties
Globularity: 0.127355	Sterimol/B1: 2.10965	Sterimol/B2: 4.20318	Sterimol/B3: 4.26385
Sterimol/B4: 9.0399	Sterimol/L: 15.3901

Surface and Volume Properties
Accessible surface: 620.876	Positive charged surface: 317.145	Negative charged surface: 303.731	Volume: 347.125
Hydrophobic surface: 553.176	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.