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MMsINC code: MMs02096096

Type: Neutral
Formula: C₁₉H₁₅ClF₃N₃O₄S

SMILES:

Clc1cc(cnc1-n1cccc1S(=O)(=O)Nc1cc(ccc1)C(OCC)=O)C(F)(F)F

InChI:

InChI=1/C19H15ClF3N3O4S/c1-2-30-18(27)12-5-3-6-14(9-12)25-31(28,29)16-7-4-8-26(16)17-15(20)10-13(11-24-17)19(21,22)23/h3-11,25H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9379 kcal/mol

Physical Properties
Molecular Weight: 473.859 g/mol	logS: -5.07197	SlogP: 4.8335	Reactive groups: 0

Topological Properties
Globularity: 0.12694	Sterimol/B1: 3.81382	Sterimol/B2: 3.85481	Sterimol/B3: 4.83024
Sterimol/B4: 6.87421	Sterimol/L: 17.6031

Surface and Volume Properties
Accessible surface: 666.718	Positive charged surface: 306.362	Negative charged surface: 360.356	Volume: 371.875
Hydrophobic surface: 415.56	Hydrophilic surface: 251.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.