MMsINC Database Search


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MMsINC code: MMs01203825

Type: Neutral
Formula: C₁₄H₁₅FN₂O₂S

SMILES:

S1CC(=O)N(CC(=O)NC2CC2)C1c1ccc(F)cc1

InChI:

InChI=1/C14H15FN2O2S/c15-10-3-1-9(2-4-10)14-17(13(19)8-20-14)7-12(18)16-11-5-6-11/h1-4,11,14H,5-8H2,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5216 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -3.4664	SlogP: 1.7738	Reactive groups: 0

Topological Properties
Globularity: 0.124139	Sterimol/B1: 2.42755	Sterimol/B2: 3.8935	Sterimol/B3: 4.83789
Sterimol/B4: 7.18987	Sterimol/L: 13.1438

Surface and Volume Properties
Accessible surface: 515.98	Positive charged surface: 294.101	Negative charged surface: 221.878	Volume: 266.625
Hydrophobic surface: 356.569	Hydrophilic surface: 159.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.