MMsINC Database Search


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MMsINC code: MMs00476988

Type: Neutral
Formula: C₁₇H₁₉FN₂O₂S

SMILES:

s1cccc1CNC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C

InChI:

InChI=1/C17H19FN2O2S/c1-11(2)15(17(22)19-10-14-4-3-9-23-14)20-16(21)12-5-7-13(18)8-6-12/h3-9,11,15H,10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4263 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -4.30388	SlogP: 3.2244	Reactive groups: 0

Topological Properties
Globularity: 0.0824912	Sterimol/B1: 2.49729	Sterimol/B2: 3.36238	Sterimol/B3: 4.13531
Sterimol/B4: 6.85998	Sterimol/L: 18.1388

Surface and Volume Properties
Accessible surface: 581.404	Positive charged surface: 301.542	Negative charged surface: 279.862	Volume: 311.25
Hydrophobic surface: 479.999	Hydrophilic surface: 101.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.