MMsINC Database Search


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MMsINC code: MMs02038444

Type: Neutral
Formula: C₂₁H₁₉FN₂OS

SMILES:

s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H19FN2OS/c22-17-9-7-16(8-10-17)21(25)23-14-19(20-6-3-13-26-20)24-12-11-15-4-1-2-5-18(15)24/h1-10,13,19H,11-12,14H2,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.764 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -5.30618	SlogP: 4.51647	Reactive groups: 0

Topological Properties
Globularity: 0.159074	Sterimol/B1: 2.36106	Sterimol/B2: 3.77101	Sterimol/B3: 4.96961
Sterimol/B4: 8.00431	Sterimol/L: 15.83

Surface and Volume Properties
Accessible surface: 582.289	Positive charged surface: 328.225	Negative charged surface: 254.064	Volume: 341.875
Hydrophobic surface: 536.925	Hydrophilic surface: 45.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.