MMsINC Database Search


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MMsINC code: MMs01685407

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2cc(OC)ccc2)ccc1F

InChI:

InChI=1/C19H21FN2O5S/c1-26-16-4-2-3-14(11-16)12-19(23)21-15-5-6-17(20)18(13-15)28(24,25)22-7-9-27-10-8-22/h2-6,11,13H,7-10,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.138 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -3.96674	SlogP: 2.03637	Reactive groups: 0

Topological Properties
Globularity: 0.0647728	Sterimol/B1: 2.48518	Sterimol/B2: 3.82528	Sterimol/B3: 5.34134
Sterimol/B4: 5.47496	Sterimol/L: 19.5912

Surface and Volume Properties
Accessible surface: 653.76	Positive charged surface: 444.582	Negative charged surface: 209.178	Volume: 356.25
Hydrophobic surface: 538.826	Hydrophilic surface: 114.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.