MMsINC Database Search


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MMsINC code: MMs01296761

Type: Ionized
Formula: C₁₉H₂₂FN₂O₂S+

SMILES:

s1cccc1\C=C\C(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O2S/c20-16-5-3-15(4-6-16)18(22-9-11-24-12-10-22)14-21-19(23)8-7-17-2-1-13-25-17/h1-8,13,18H,9-12,14H2,(H,21,23)/p+1/b8-7+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1743 kcal/mol

Physical Properties
Molecular Weight: 361.461 g/mol	logS: -4.07136	SlogP: 1.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0852784	Sterimol/B1: 2.87155	Sterimol/B2: 4.28058	Sterimol/B3: 4.44165
Sterimol/B4: 7.5852	Sterimol/L: 17.1508

Surface and Volume Properties
Accessible surface: 624.327	Positive charged surface: 376.553	Negative charged surface: 247.775	Volume: 344.25
Hydrophobic surface: 556.676	Hydrophilic surface: 67.651

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:

MMs01296760
ENAMINE-ZINC03178708