MMsINC Database Search


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MMsINC code: MMs01142240

Type: Neutral
Formula: C₁₉H₂₂FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1cc(F)ccc1)C(C)C)(=O)(=O)CC

InChI:

InChI=1/C19H22FNO4S/c1-4-26(23,24)25-18-10-8-15(9-11-18)13-21(14(2)3)19(22)16-6-5-7-17(20)12-16/h5-12,14H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.298 kcal/mol

Physical Properties
Molecular Weight: 379.452 g/mol	logS: -4.743	SlogP: 3.8714	Reactive groups: 1

Topological Properties
Globularity: 0.0468494	Sterimol/B1: 2.90607	Sterimol/B2: 4.05802	Sterimol/B3: 4.45957
Sterimol/B4: 5.05437	Sterimol/L: 18.5654

Surface and Volume Properties
Accessible surface: 594.158	Positive charged surface: 322.187	Negative charged surface: 271.971	Volume: 339.125
Hydrophobic surface: 435.724	Hydrophilic surface: 158.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.