MMsINC Database Search


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MMsINC code: MMs01216169

Type: Neutral
Formula: C₂₂H₁₇FN₂OS

SMILES:

S(Cc1ccccc1C)C1=Nc2c(cccc2)C(=O)N1c1cc(F)ccc1

InChI:

InChI=1/C22H17FN2OS/c1-15-7-2-3-8-16(15)14-27-22-24-20-12-5-4-11-19(20)21(26)25(22)18-10-6-9-17(23)13-18/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7758 kcal/mol

Physical Properties
Molecular Weight: 376.455 g/mol	logS: -7.49396	SlogP: 5.98182	Reactive groups: 0

Topological Properties
Globularity: 0.140235	Sterimol/B1: 2.18355	Sterimol/B2: 5.11522	Sterimol/B3: 6.24031
Sterimol/B4: 8.50537	Sterimol/L: 15.9285

Surface and Volume Properties
Accessible surface: 627.55	Positive charged surface: 337.66	Negative charged surface: 289.89	Volume: 351.5
Hydrophobic surface: 575.581	Hydrophilic surface: 51.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.