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MMsINC code: MMs03963736

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(SCCC(=O)Nc2ccccc2C(=O)NCCOC)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-25-12-11-21-19(24)16-4-2-3-5-17(16)22-18(23)10-13-26-15-8-6-14(20)7-9-15/h2-9H,10-13H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8865 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.30769	SlogP: 3.8371	Reactive groups: 0

Topological Properties
Globularity: 0.0211955	Sterimol/B1: 3.25841	Sterimol/B2: 3.48797	Sterimol/B3: 3.6591
Sterimol/B4: 7.4118	Sterimol/L: 22.4571

Surface and Volume Properties
Accessible surface: 697.335	Positive charged surface: 414.23	Negative charged surface: 283.104	Volume: 361.25
Hydrophobic surface: 592.11	Hydrophilic surface: 105.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.