MMsINC Database Search


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MMsINC code: MMs01830298

Type: Neutral
Formula: C₂₁H₁₅FN₂O₂S

SMILES:

S1CC2N(C1c1ccccc1F)C(=O)N(C2=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H15FN2O2S/c22-16-10-4-3-9-15(16)20-24-18(12-27-20)19(25)23(21(24)26)17-11-5-7-13-6-1-2-8-14(13)17/h1-11,18,20H,12H2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.242 kcal/mol

Physical Properties
Molecular Weight: 378.427 g/mol	logS: -6.71457	SlogP: 4.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0746487	Sterimol/B1: 2.42165	Sterimol/B2: 3.29559	Sterimol/B3: 4.35274
Sterimol/B4: 7.77933	Sterimol/L: 15.5651

Surface and Volume Properties
Accessible surface: 578.276	Positive charged surface: 284.588	Negative charged surface: 284.881	Volume: 334.75
Hydrophobic surface: 485.594	Hydrophilic surface: 92.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.