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MMsINC code: MMs00452662

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃S

SMILES:

S(CCC(NC(=O)NCCc1ccc(F)cc1)C(O)=O)C

InChI:

InChI=1/C14H19FN2O3S/c1-21-9-7-12(13(18)19)17-14(20)16-8-6-10-2-4-11(15)5-3-10/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)=17.5075 kcal/mol

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

Topological Properties
Globularity: 0.038572	Sterimol/B1: 2.02042	Sterimol/B2: 3.04977	Sterimol/B3: 3.37555
Sterimol/B4: 9.05431	Sterimol/L: 17.4444

Surface and Volume Properties
Accessible surface: 589.502	Positive charged surface: 343.642	Negative charged surface: 245.86	Volume: 288.25
Hydrophobic surface: 406.997	Hydrophilic surface: 182.505

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

MMs00452663
AURORAFEINCHEMIE-ZINC02345787