MMsINC Database Search


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MMsINC code: MMs01052136

Type: Neutral
Formula: C₁₈H₁₉FN₂OS

SMILES:

S1c2c(N(CC1CC)C(=O)Nc1cc(F)c(cc1)C)cccc2

InChI:

InChI=1/C18H19FN2OS/c1-3-14-11-21(16-6-4-5-7-17(16)23-14)18(22)20-13-9-8-12(2)15(19)10-13/h4-10,14H,3,11H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.076 kcal/mol

Physical Properties
Molecular Weight: 330.427 g/mol	logS: -5.30073	SlogP: 5.05692	Reactive groups: 0

Topological Properties
Globularity: 0.0562714	Sterimol/B1: 2.45709	Sterimol/B2: 2.50618	Sterimol/B3: 4.3524
Sterimol/B4: 9.5259	Sterimol/L: 15.1824

Surface and Volume Properties
Accessible surface: 565.188	Positive charged surface: 337.326	Negative charged surface: 227.862	Volume: 310.375
Hydrophobic surface: 495.224	Hydrophilic surface: 69.964

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.