MMsINC Database Search


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MMsINC code: MMs01948597

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₂S

SMILES:

Clc1ccc(N2C(c3ccsc3)C(=O)N(CC2=O)c2c(cccc2C)C)cc1

InChI:

InChI=1/C22H19ClN2O2S/c1-14-4-3-5-15(2)20(14)24-12-19(26)25(18-8-6-17(23)7-9-18)21(22(24)27)16-10-11-28-13-16/h3-11,13,21H,12H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.608 kcal/mol

Physical Properties
Molecular Weight: 410.925 g/mol	logS: -5.99714	SlogP: 5.23494	Reactive groups: 0

Topological Properties
Globularity: 0.118126	Sterimol/B1: 3.14577	Sterimol/B2: 4.18245	Sterimol/B3: 5.01102
Sterimol/B4: 7.17266	Sterimol/L: 17.2568

Surface and Volume Properties
Accessible surface: 616.332	Positive charged surface: 276.063	Negative charged surface: 340.269	Volume: 372.5
Hydrophobic surface: 562.539	Hydrophilic surface: 53.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.