MMsINC Database Search


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MMsINC code: MMs01318813

Type: Neutral
Formula: C₁₉H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)\C=C\c2cc(F)ccc2)cc1

InChI:

InChI=1/C19H19FN2O4S/c20-16-3-1-2-15(14-16)4-9-19(23)21-17-5-7-18(8-6-17)27(24,25)22-10-12-26-13-11-22/h1-9,14H,10-13H2,(H,21,23)/b9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8262 kcal/mol

Physical Properties
Molecular Weight: 390.435 g/mol	logS: -4.36071	SlogP: 2.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0263573	Sterimol/B1: 2.7603	Sterimol/B2: 3.36268	Sterimol/B3: 4.17375
Sterimol/B4: 5.09325	Sterimol/L: 20.5358

Surface and Volume Properties
Accessible surface: 637.109	Positive charged surface: 365.181	Negative charged surface: 271.928	Volume: 344.875
Hydrophobic surface: 524.752	Hydrophilic surface: 112.357

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.