MMsINC Database Search


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MMsINC code: MMs01830296

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2917 kcal/mol

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

Topological Properties
Globularity: 0.174704	Sterimol/B1: 2.83296	Sterimol/B2: 2.93798	Sterimol/B3: 5.61047
Sterimol/B4: 7.34558	Sterimol/L: 14.4783

Surface and Volume Properties
Accessible surface: 576.071	Positive charged surface: 278.936	Negative charged surface: 288.002	Volume: 334.5
Hydrophobic surface: 474.178	Hydrophilic surface: 101.893

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.