MMsINC Database Search


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MMsINC code: MMs01465102

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2C)C)c(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-13-3-4-14(2)18(11-13)21-19(23)16-12-15(5-6-17(16)20)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)=91.5994 kcal/mol

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

Topological Properties
Globularity: 0.0860313	Sterimol/B1: 2.22373	Sterimol/B2: 5.35028	Sterimol/B3: 5.60386
Sterimol/B4: 5.80573	Sterimol/L: 16.7943

Surface and Volume Properties
Accessible surface: 628.886	Positive charged surface: 386.469	Negative charged surface: 242.417	Volume: 348.25
Hydrophobic surface: 535.431	Hydrophilic surface: 93.455

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.