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MMsINC code: MMs02796707

Type: Neutral
Formula: C₁₉H₁₅ClFN₃O₂S

SMILES:

Clc1ccc(NC(=O)Nc2cccc(F)c2C(=O)NCc2sccc2)cc1

InChI:

InChI=1/C19H15ClFN3O2S/c20-12-6-8-13(9-7-12)23-19(26)24-16-5-1-4-15(21)17(16)18(25)22-11-14-3-2-10-27-14/h1-10H,11H2,(H,22,25)(H2,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7773 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.00202	SlogP: 5.381	Reactive groups: 0

Topological Properties
Globularity: 0.0554565	Sterimol/B1: 2.097	Sterimol/B2: 2.82662	Sterimol/B3: 5.29034
Sterimol/B4: 9.53847	Sterimol/L: 18.9018

Surface and Volume Properties
Accessible surface: 657.906	Positive charged surface: 299.122	Negative charged surface: 358.784	Volume: 346
Hydrophobic surface: 564.067	Hydrophilic surface: 93.839

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.