MMsINC Database Search


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MMsINC code: MMs00967987

Type: Neutral
Formula: C₂₂H₂₁FN₂OS

SMILES:

S(CC(=O)NCc1ccc(F)cc1)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C22H21FN2OS/c23-16-11-9-15(10-12-16)13-24-21(26)14-27-22-17-5-1-3-7-19(17)25-20-8-4-2-6-18(20)22/h1,3,5,7,9-12H,2,4,6,8,13-14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1104 kcal/mol

Physical Properties
Molecular Weight: 380.487 g/mol	logS: -6.31908	SlogP: 4.92754	Reactive groups: 0

Topological Properties
Globularity: 0.0669456	Sterimol/B1: 2.44999	Sterimol/B2: 4.07848	Sterimol/B3: 4.13247
Sterimol/B4: 9.69513	Sterimol/L: 17.1508

Surface and Volume Properties
Accessible surface: 653.477	Positive charged surface: 388.623	Negative charged surface: 260.734	Volume: 359.375
Hydrophobic surface: 563.111	Hydrophilic surface: 90.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.