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MMsINC code: MMs00403489

Type: Neutral
Formula: C₁₉H₁₉FN₂O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccccc2F)CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H19FN2O5S/c20-17-4-2-1-3-16(17)18(23)21-14-9-11-22(12-10-14)28(26,27)15-7-5-13(6-8-15)19(24)25/h1-8,14H,9-12H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1659 kcal/mol

Physical Properties
Molecular Weight: 406.434 g/mol	logS: -4.05567	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.101656	Sterimol/B1: 3.35115	Sterimol/B2: 3.97936	Sterimol/B3: 4.54406
Sterimol/B4: 7.48706	Sterimol/L: 15.726

Surface and Volume Properties
Accessible surface: 623.606	Positive charged surface: 343.298	Negative charged surface: 280.308	Volume: 346.5
Hydrophobic surface: 437.794	Hydrophilic surface: 185.812

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00403490
ASINEX-ZINC04910362