MMsINC Database Search


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MMsINC code: MMs01106868

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1ccccc1C(=O)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-17-5-2-1-4-16(17)21(28)25-15-7-8-19(18(24)14-15)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)=194.126 kcal/mol

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

Topological Properties
Globularity: 0.039187	Sterimol/B1: 3.71079	Sterimol/B2: 3.86073	Sterimol/B3: 5.12053
Sterimol/B4: 5.5855	Sterimol/L: 20.374

Surface and Volume Properties
Accessible surface: 692.37	Positive charged surface: 340.13	Negative charged surface: 352.239	Volume: 400.25
Hydrophobic surface: 620.532	Hydrophilic surface: 71.838

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.