MMsINC Database Search


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MMsINC code: MMs00903219

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H21FN2O4S/c1-2-26-16-8-6-15(7-9-16)21-19(23)14-5-10-17(20)18(13-14)27(24,25)22-11-3-4-12-22/h5-10,13H,2-4,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2277 kcal/mol

Physical Properties
Molecular Weight: 392.451 g/mol	logS: -4.49338	SlogP: 3.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0449642	Sterimol/B1: 2.95299	Sterimol/B2: 3.9538	Sterimol/B3: 4.63851
Sterimol/B4: 6.4867	Sterimol/L: 20.4142

Surface and Volume Properties
Accessible surface: 648.669	Positive charged surface: 397.55	Negative charged surface: 251.118	Volume: 349.5
Hydrophobic surface: 520.577	Hydrophilic surface: 128.092

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.