MMsINC Database Search


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MMsINC code: MMs01076365

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-18-4-1-3-17(20(18)24)21(28)25-15-6-8-16(9-7-15)26-10-12-27(13-11-26)22(29)19-5-2-14-30-19/h1-9,14H,10-13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.114 kcal/mol

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

Topological Properties
Globularity: 0.0469007	Sterimol/B1: 2.62966	Sterimol/B2: 3.9558	Sterimol/B3: 5.29234
Sterimol/B4: 5.6148	Sterimol/L: 21.1833

Surface and Volume Properties
Accessible surface: 694.381	Positive charged surface: 342.447	Negative charged surface: 351.934	Volume: 397.625
Hydrophobic surface: 620.773	Hydrophilic surface: 73.608

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.