MMsINC Database Search


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MMsINC code: MMs01284113

Type: Ionized
Formula: C₁₉H₂₅FNO₂S+

SMILES:

S(C)c1ccc(cc1)C[NH+](CC(O)COCc1ccccc1F)C

InChI:

InChI=1/C19H24FNO2S/c1-21(11-15-7-9-18(24-2)10-8-15)12-17(22)14-23-13-16-5-3-4-6-19(16)20/h3-10,17,22H,11-14H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0898 kcal/mol

Physical Properties
Molecular Weight: 350.478 g/mol	logS: -4.25632	SlogP: 2.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0432367	Sterimol/B1: 2.41135	Sterimol/B2: 2.45696	Sterimol/B3: 4.51828
Sterimol/B4: 7.79403	Sterimol/L: 19.1535

Surface and Volume Properties
Accessible surface: 654.191	Positive charged surface: 417.42	Negative charged surface: 236.771	Volume: 347.5
Hydrophobic surface: 552.535	Hydrophilic surface: 101.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01284112
ENAMINE-ZINC02664072