MMsINC Database Search


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MMsINC code: MMs00903472

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cccc(C)c2C)c(F)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-13-4-3-5-18(14(13)2)21-19(23)16-12-15(6-7-17(16)20)27(24,25)22-8-10-26-11-9-22/h3-7,12H,8-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8469 kcal/mol

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

Topological Properties
Globularity: 0.0681758	Sterimol/B1: 3.01569	Sterimol/B2: 3.46513	Sterimol/B3: 4.32939
Sterimol/B4: 8.24386	Sterimol/L: 16.9696

Surface and Volume Properties
Accessible surface: 620.07	Positive charged surface: 380.568	Negative charged surface: 239.502	Volume: 348.375
Hydrophobic surface: 525.459	Hydrophilic surface: 94.611

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.