MMsINC Database Search


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MMsINC code: MMs01078232

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-18-8-3-15(14-19(18)24)21(28)25-16-4-6-17(7-5-16)26-9-11-27(12-10-26)22(29)20-2-1-13-30-20/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)=202.459 kcal/mol

Physical Properties
Molecular Weight: 460.385 g/mol	logS: -6.54085	SlogP: 5.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0205724	Sterimol/B1: 2.24037	Sterimol/B2: 4.02702	Sterimol/B3: 4.44842
Sterimol/B4: 5.45826	Sterimol/L: 23.3169

Surface and Volume Properties
Accessible surface: 696.632	Positive charged surface: 331.036	Negative charged surface: 365.596	Volume: 397.5
Hydrophobic surface: 614.162	Hydrophilic surface: 82.47

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.