MMsINC Database Search


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MMsINC code: MMs02038441

Type: Neutral
Formula: C₂₁H₁₉FN₂OS

SMILES:

s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1cc(F)ccc1

InChI:

InChI=1/C21H19FN2OS/c22-17-7-3-6-16(13-17)21(25)23-14-19(20-9-4-12-26-20)24-11-10-15-5-1-2-8-18(15)24/h1-9,12-13,19H,10-11,14H2,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.414 kcal/mol

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

Topological Properties
Globularity: 0.159765	Sterimol/B1: 2.47828	Sterimol/B2: 4.12442	Sterimol/B3: 4.43965
Sterimol/B4: 10.7783	Sterimol/L: 14.1639

Surface and Volume Properties
Accessible surface: 591.225	Positive charged surface: 314.88	Negative charged surface: 276.345	Volume: 342.875
Hydrophobic surface: 554.243	Hydrophilic surface: 36.982

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.