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MMsINC code: MMs01265732

Type: Neutral
Formula: C₁₄H₁₆FN₃O₃S

SMILES:

S(CCC1NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O)C

InChI:

InChI=1/C14H16FN3O3S/c1-22-7-6-11-13(20)18(14(21)17-11)8-12(19)16-10-4-2-9(15)3-5-10/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3859 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.51955	SlogP: 1.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0542202	Sterimol/B1: 2.62524	Sterimol/B2: 3.80136	Sterimol/B3: 4.1718
Sterimol/B4: 6.69313	Sterimol/L: 16.9786

Surface and Volume Properties
Accessible surface: 564.055	Positive charged surface: 319.442	Negative charged surface: 244.613	Volume: 287.375
Hydrophobic surface: 380.332	Hydrophilic surface: 183.723

Pharmacophoric Properties
Hydrogen bond donors: 2	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.