MMsINC Database Search


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MMsINC code: MMs01212415

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCC)c2ccccc2)C1c1ccc(F)cc1

InChI:

InChI=1/C19H19FN2O2S/c1-2-21-18(24)17(13-6-4-3-5-7-13)22-16(23)12-25-19(22)14-8-10-15(20)11-9-14/h3-11,17,19H,2,12H2,1H3,(H,21,24)/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9236 kcal/mol

Physical Properties
Molecular Weight: 358.437 g/mol	logS: -5.00913	SlogP: 3.4681	Reactive groups: 0

Topological Properties
Globularity: 0.226719	Sterimol/B1: 2.45193	Sterimol/B2: 3.59988	Sterimol/B3: 4.84237
Sterimol/B4: 9.43126	Sterimol/L: 13.9921

Surface and Volume Properties
Accessible surface: 580.914	Positive charged surface: 333.807	Negative charged surface: 247.107	Volume: 331.25
Hydrophobic surface: 477.967	Hydrophilic surface: 102.947

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

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.