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MMsINC code: MMs01011210

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccc(F)cc1)C(=O)NCCCOC(C)C

InChI:

InChI=1/C22H22FN3O2S/c1-14(2)28-11-3-10-24-21(27)16-6-9-19-20(12-16)29-22-25-18(13-26(19)22)15-4-7-17(23)8-5-15/h4-9,12-14H,3,10-11H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9413 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -6.74788	SlogP: 4.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0094333	Sterimol/B1: 2.01737	Sterimol/B2: 4.3798	Sterimol/B3: 4.6514
Sterimol/B4: 6.22258	Sterimol/L: 24.0657

Surface and Volume Properties
Accessible surface: 719.813	Positive charged surface: 403.473	Negative charged surface: 316.341	Volume: 385.75
Hydrophobic surface: 583.963	Hydrophilic surface: 135.85

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.