MMsINC Database Search


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MMsINC code: MMs00911032

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H19ClN2O2S/c1-13(23)21-17-12-14(19(24)22-10-2-3-11-22)4-9-18(17)25-16-7-5-15(20)6-8-16/h4-9,12H,2-3,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.062 kcal/mol

Physical Properties
Molecular Weight: 374.892 g/mol	logS: -5.7664	SlogP: 4.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0847557	Sterimol/B1: 2.28061	Sterimol/B2: 3.21118	Sterimol/B3: 4.1848
Sterimol/B4: 13.1383	Sterimol/L: 13.939

Surface and Volume Properties
Accessible surface: 627.034	Positive charged surface: 356.1	Negative charged surface: 270.934	Volume: 342.375
Hydrophobic surface: 518.169	Hydrophilic surface: 108.865

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.