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MMsINC code: MMs00746118

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)ccc1OC

InChI:

InChI=1/C19H21ClN2O3S/c1-3-4-11-25-15-8-5-13(6-9-15)18(23)22-19(26)21-14-7-10-17(24-2)16(20)12-14/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.822 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -6.69761	SlogP: 4.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0108244	Sterimol/B1: 2.68686	Sterimol/B2: 3.8779	Sterimol/B3: 4.03664
Sterimol/B4: 6.00429	Sterimol/L: 23.3976

Surface and Volume Properties
Accessible surface: 692.128	Positive charged surface: 413.437	Negative charged surface: 278.691	Volume: 359.125
Hydrophobic surface: 548.698	Hydrophilic surface: 143.43

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.