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MMsINC code: MMs00799638

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₂S

SMILES:

Clc1cc(NC(=O)CSc2ccc(F)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C18H18ClFN2O2S/c19-16-11-14(3-6-17(16)22-7-9-24-10-8-22)21-18(23)12-25-15-4-1-13(20)2-5-15/h1-6,11H,7-10,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.249 kcal/mol

Physical Properties
Molecular Weight: 380.871 g/mol	logS: -5.65087	SlogP: 4.0465	Reactive groups: 0

Topological Properties
Globularity: 0.0259112	Sterimol/B1: 2.91322	Sterimol/B2: 3.451	Sterimol/B3: 3.52648
Sterimol/B4: 6.15647	Sterimol/L: 20.0274

Surface and Volume Properties
Accessible surface: 622.939	Positive charged surface: 359.598	Negative charged surface: 263.341	Volume: 337.625
Hydrophobic surface: 522.134	Hydrophilic surface: 100.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.