MMsINC Database Search


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MMsINC code: MMs01106870

Type: Neutral
Formula: C₂₂H₁₉ClIN₃O₂S

SMILES:

Ic1ccccc1C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H19ClIN3O2S/c23-17-14-15(25-21(28)16-4-1-2-5-18(16)24)7-8-19(17)26-9-11-27(12-10-26)22(29)20-6-3-13-30-20/h1-8,13-14H,9-12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.678 kcal/mol

Physical Properties
Molecular Weight: 551.836 g/mol	logS: -6.79808	SlogP: 5.2208	Reactive groups: 0

Topological Properties
Globularity: 0.039296	Sterimol/B1: 3.71429	Sterimol/B2: 3.85108	Sterimol/B3: 5.12102
Sterimol/B4: 6.18403	Sterimol/L: 20.3716

Surface and Volume Properties
Accessible surface: 710.291	Positive charged surface: 334.782	Negative charged surface: 375.509	Volume: 413.75
Hydrophobic surface: 643.028	Hydrophilic surface: 67.263

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: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.