MMsINC Database Search


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MMsINC code: MMs02602331

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(F)cc1)C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H17FN2O2S/c1-12(17(22)20-15-9-7-13(18)8-10-15)23-11-16(21)19-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6453 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -5.19747	SlogP: 3.5246	Reactive groups: 0

Topological Properties
Globularity: 0.0234778	Sterimol/B1: 2.15495	Sterimol/B2: 2.39715	Sterimol/B3: 4.22239
Sterimol/B4: 6.5542	Sterimol/L: 19.9082

Surface and Volume Properties
Accessible surface: 593.091	Positive charged surface: 327.22	Negative charged surface: 265.871	Volume: 306
Hydrophobic surface: 467.165	Hydrophilic surface: 125.926

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.