MMsINC Database Search


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MMsINC code: MMs02010161

Type: Neutral
Formula: C₂₂H₁₈FNS

SMILES:

S(Cc1ccc(F)cc1)c1c2c(n(c1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H18FNS/c23-19-12-10-18(11-13-19)16-25-22-15-24(14-17-6-2-1-3-7-17)21-9-5-4-8-20(21)22/h1-13,15H,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8673 kcal/mol

Physical Properties
Molecular Weight: 347.457 g/mol	logS: -6.42097	SlogP: 6.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0784818	Sterimol/B1: 2.61124	Sterimol/B2: 2.88096	Sterimol/B3: 5.03437
Sterimol/B4: 9.40998	Sterimol/L: 17.1951

Surface and Volume Properties
Accessible surface: 613.285	Positive charged surface: 314.81	Negative charged surface: 293.187	Volume: 339.5
Hydrophobic surface: 564.156	Hydrophilic surface: 49.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.