MMsINC Database Search


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MMsINC code: MMs00904030

Type: Neutral
Formula: C₁₉H₁₇FN₂O₅S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)Nc2ccccc2OC)c(F)cc1

InChI:

InChI=1/C19H17FN2O5S/c1-26-18-7-3-2-6-17(18)22-19(23)15-11-14(8-9-16(15)20)28(24,25)21-12-13-5-4-10-27-13/h2-11,21H,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7917 kcal/mol

Physical Properties
Molecular Weight: 404.418 g/mol	logS: -5.05768	SlogP: 3.4245	Reactive groups: 0

Topological Properties
Globularity: 0.118966	Sterimol/B1: 2.30356	Sterimol/B2: 2.72861	Sterimol/B3: 6.43096
Sterimol/B4: 8.61661	Sterimol/L: 17.8562

Surface and Volume Properties
Accessible surface: 651.882	Positive charged surface: 349.579	Negative charged surface: 302.303	Volume: 344.75
Hydrophobic surface: 516.984	Hydrophilic surface: 134.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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.