MMsINC Database Search


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MMsINC code: MMs00288570

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1F)c1ccccc1

InChI:

InChI=1/C19H21FN2O3S/c20-18-9-5-4-6-16(18)14-21-19(23)15-10-12-22(13-11-15)26(24,25)17-7-2-1-3-8-17/h1-9,15H,10-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1516 kcal/mol

Physical Properties
Molecular Weight: 376.452 g/mol	logS: -3.84275	SlogP: 2.8092	Reactive groups: 0

Topological Properties
Globularity: 0.104169	Sterimol/B1: 2.43497	Sterimol/B2: 3.36293	Sterimol/B3: 5.21878
Sterimol/B4: 7.7321	Sterimol/L: 16.369

Surface and Volume Properties
Accessible surface: 616.311	Positive charged surface: 350.872	Negative charged surface: 265.439	Volume: 341.75
Hydrophobic surface: 518.512	Hydrophilic surface: 97.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.