MMsINC Database Search


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MMsINC code: MMs00201012

Type: Neutral
Formula: C₂₀H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)c1ccccc1F)c1ccc(cc1)C

InChI:

InChI=1/C20H19FN2O4S/c1-15-8-10-17(11-9-15)28(25,26)23(19-7-3-2-6-18(19)21)14-20(24)22-13-16-5-4-12-27-16/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9538 kcal/mol

Physical Properties
Molecular Weight: 402.446 g/mol	logS: -5.58324	SlogP: 3.50522	Reactive groups: 0

Topological Properties
Globularity: 0.0681453	Sterimol/B1: 2.46066	Sterimol/B2: 2.88423	Sterimol/B3: 5.0826
Sterimol/B4: 9.9297	Sterimol/L: 17.3838

Surface and Volume Properties
Accessible surface: 647.034	Positive charged surface: 340.112	Negative charged surface: 306.922	Volume: 356.875
Hydrophobic surface: 543.016	Hydrophilic surface: 104.018

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.