MMsINC Database Search


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MMsINC code: MMs00937725

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)CSC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C20H19ClN2O2S/c1-2-23-17-9-4-3-8-16(17)18(11-20(23)25)26-13-19(24)22-12-14-6-5-7-15(21)10-14/h3-11H,2,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.612 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -6.1686	SlogP: 4.3634	Reactive groups: 0

Topological Properties
Globularity: 0.033615	Sterimol/B1: 2.19654	Sterimol/B2: 2.89664	Sterimol/B3: 5.57807
Sterimol/B4: 8.04877	Sterimol/L: 18.5563

Surface and Volume Properties
Accessible surface: 656.522	Positive charged surface: 347.002	Negative charged surface: 309.52	Volume: 353.75
Hydrophobic surface: 517.204	Hydrophilic surface: 139.318

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.