MMsINC Database Search


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MMsINC code: MMs01678311

Type: Neutral
Formula: C₁₉H₁₅FN₂O₄S

SMILES:

s1cc(nc1)COc1ccccc1C(OCC(=O)Nc1ccc(F)cc1)=O

InChI:

InChI=1/C19H15FN2O4S/c20-13-5-7-14(8-6-13)22-18(23)10-26-19(24)16-3-1-2-4-17(16)25-9-15-11-27-12-21-15/h1-8,11-12H,9-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.545 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -4.89885	SlogP: 3.9231	Reactive groups: 0

Topological Properties
Globularity: 0.00964445	Sterimol/B1: 2.49107	Sterimol/B2: 2.50796	Sterimol/B3: 2.94832
Sterimol/B4: 10.1345	Sterimol/L: 19.8721

Surface and Volume Properties
Accessible surface: 641.561	Positive charged surface: 351.985	Negative charged surface: 289.576	Volume: 335.5
Hydrophobic surface: 520.653	Hydrophilic surface: 120.908

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.