MMsINC Database Search


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MMsINC code: MMs01241558

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂S

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccccc1)cc(OC)cc2

InChI:

InChI=1/C20H19ClN2O2S/c1-25-15-7-8-16-17(13-15)26-19(18(16)21)20(24)23-11-9-22(10-12-23)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.792 kcal/mol

Physical Properties
Molecular Weight: 386.903 g/mol	logS: -5.73363	SlogP: 4.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0443808	Sterimol/B1: 3.50165	Sterimol/B2: 3.63558	Sterimol/B3: 4.53643
Sterimol/B4: 6.65245	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 618.007	Positive charged surface: 367.965	Negative charged surface: 245.001	Volume: 350
Hydrophobic surface: 569.084	Hydrophilic surface: 48.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.