MMsINC Database Search


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MMsINC code: MMs01523403

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccccc1F)C

InChI:

InChI=1/C19H17FN2O3S/c1-26-11-10-16(17(23)21-15-9-5-4-8-14(15)20)22-18(24)12-6-2-3-7-13(12)19(22)25/h2-9,16H,10-11H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2622 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -5.41979	SlogP: 3.1821	Reactive groups: 0

Topological Properties
Globularity: 0.0783154	Sterimol/B1: 2.37919	Sterimol/B2: 3.68357	Sterimol/B3: 4.55517
Sterimol/B4: 10.2492	Sterimol/L: 15.5721

Surface and Volume Properties
Accessible surface: 617.817	Positive charged surface: 317.581	Negative charged surface: 300.236	Volume: 331.25
Hydrophobic surface: 493.948	Hydrophilic surface: 123.869

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