MMsINC Database Search


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MMsINC code: MMs01265370

Type: Neutral
Formula: C₂₂H₁₉FN₂OS

SMILES:

S1c2c(N(c3c1cccc3)CCC(=O)NCc1ccccc1F)cccc2

InChI:

InChI=1/C22H19FN2OS/c23-17-8-2-1-7-16(17)15-24-22(26)13-14-25-18-9-3-5-11-20(18)27-21-12-6-4-10-19(21)25/h1-12H,13-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9518 kcal/mol

Physical Properties
Molecular Weight: 378.471 g/mol	logS: -5.85757	SlogP: 5.4013	Reactive groups: 0

Topological Properties
Globularity: 0.0511081	Sterimol/B1: 2.71054	Sterimol/B2: 4.81154	Sterimol/B3: 5.03257
Sterimol/B4: 7.32516	Sterimol/L: 17.0378

Surface and Volume Properties
Accessible surface: 633.447	Positive charged surface: 339.228	Negative charged surface: 294.218	Volume: 356.875
Hydrophobic surface: 541.414	Hydrophilic surface: 92.033

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

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Ions/Tautomers related molecules: no related molecules available.