MMsINC Database Search


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MMsINC code: MMs03615406

Type: Neutral
Formula: C₂₂H₂₂FN₃OS

SMILES:

S=C(Nc1ccc(OCC)cc1)N(Cc1cc(F)ccc1)Cc1cccnc1

InChI:

InChI=1/C22H22FN3OS/c1-2-27-21-10-8-20(9-11-21)25-22(28)26(16-18-6-4-12-24-14-18)15-17-5-3-7-19(23)13-17/h3-14H,2,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.462 kcal/mol

Physical Properties
Molecular Weight: 395.502 g/mol	logS: -5.72601	SlogP: 5.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0670181	Sterimol/B1: 3.77961	Sterimol/B2: 3.92139	Sterimol/B3: 6.24334
Sterimol/B4: 8.07389	Sterimol/L: 17.2337

Surface and Volume Properties
Accessible surface: 663.979	Positive charged surface: 397.684	Negative charged surface: 266.295	Volume: 377
Hydrophobic surface: 563.169	Hydrophilic surface: 100.81

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

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Ions/Tautomers related molecules: no related molecules available.