MMsINC Database Search


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MMsINC code: MMs01076364

Type: Neutral
Formula: C₂₂H₁₉Cl₂N₃O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C22H19Cl2N3O2S/c23-15-3-8-18(19(24)14-15)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)=190.606 kcal/mol

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

Topological Properties
Globularity: 0.0689085	Sterimol/B1: 2.50663	Sterimol/B2: 4.06103	Sterimol/B3: 5.24785
Sterimol/B4: 6.79708	Sterimol/L: 21.7046

Surface and Volume Properties
Accessible surface: 699.418	Positive charged surface: 333.938	Negative charged surface: 365.479	Volume: 396
Hydrophobic surface: 625.006	Hydrophilic surface: 74.412

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.