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MMsINC code: MMs01855944

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃S

SMILES:

S(CCC(NC(=O)NCCc1ccccc1F)C(O)=O)C

InChI:

InChI=1/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-4-2-3-5-11(10)15/h2-5,12H,6-9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4968 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -2.91817	SlogP: 1.87367	Reactive groups: 1

Topological Properties
Globularity: 0.0425272	Sterimol/B1: 2.01267	Sterimol/B2: 3.2465	Sterimol/B3: 3.27348
Sterimol/B4: 9.0345	Sterimol/L: 17.1846

Surface and Volume Properties
Accessible surface: 581.875	Positive charged surface: 340.749	Negative charged surface: 241.127	Volume: 289.875
Hydrophobic surface: 399.882	Hydrophilic surface: 181.993

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01855945
IBS-ZINC02413271