MMsINC Database Search


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MMsINC code: MMs01106883

Type: Neutral
Formula: C₂₂H₁₈Cl₃N₃O₂S

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H18Cl3N3O2S/c23-14-3-5-17(24)16(12-14)21(29)26-15-4-6-19(18(25)13-15)27-7-9-28(10-8-27)22(30)20-2-1-11-31-20/h1-6,11-13H,7-10H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.914 kcal/mol

Physical Properties
Molecular Weight: 494.83 g/mol	logS: -7.27514	SlogP: 5.923	Reactive groups: 0

Topological Properties
Globularity: 0.050338	Sterimol/B1: 3.08749	Sterimol/B2: 3.55335	Sterimol/B3: 5.53365
Sterimol/B4: 6.67698	Sterimol/L: 21.7834

Surface and Volume Properties
Accessible surface: 714.615	Positive charged surface: 318.839	Negative charged surface: 395.776	Volume: 413.75
Hydrophobic surface: 643.018	Hydrophilic surface: 71.597

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.