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MMsINC code: MMs01855965

Type: Neutral
Formula: C₁₈H₁₂FN₃O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1)c1ncnc2c1oc1c2cccc1

InChI:

InChI=1/C18H12FN3O2S/c19-11-5-7-12(8-6-11)22-15(23)9-25-18-17-16(20-10-21-18)13-3-1-2-4-14(13)24-17/h1-8,10H,9H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7203 kcal/mol

Physical Properties
Molecular Weight: 353.377 g/mol	logS: -7.17262	SlogP: 4.2459	Reactive groups: 0

Topological Properties
Globularity: 0.0079287	Sterimol/B1: 2.62845	Sterimol/B2: 2.80717	Sterimol/B3: 4.11859
Sterimol/B4: 5.8534	Sterimol/L: 19.9794

Surface and Volume Properties
Accessible surface: 592.497	Positive charged surface: 329.865	Negative charged surface: 256.788	Volume: 305.875
Hydrophobic surface: 440.105	Hydrophilic surface: 152.392

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.