MMsINC Database Search


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MMsINC code: MMs01520507

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H21FN2O4S/c1-13-3-6-17(14(2)11-13)21-19(23)15-4-5-16(20)18(12-15)27(24,25)22-7-9-26-10-8-22/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.093 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.48928	SlogP: 2.71574	Reactive groups: 0

Topological Properties
Globularity: 0.0245826	Sterimol/B1: 2.71446	Sterimol/B2: 3.11151	Sterimol/B3: 4.03861
Sterimol/B4: 6.8936	Sterimol/L: 19.1604

Surface and Volume Properties
Accessible surface: 630.715	Positive charged surface: 387.403	Negative charged surface: 243.311	Volume: 346.375
Hydrophobic surface: 531.232	Hydrophilic surface: 99.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.