MMsINC Database Search


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MMsINC code: MMs00175812

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2ccccc2)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C22H20ClN3O2S/c23-18-15-17(24-21(27)16-5-2-1-3-6-16)8-9-19(18)25-10-12-26(13-11-25)22(28)20-7-4-14-29-20/h1-9,14-15H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.182 kcal/mol

Physical Properties
Molecular Weight: 425.94 g/mol	logS: -5.80656	SlogP: 4.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0390017	Sterimol/B1: 3.54357	Sterimol/B2: 4.03303	Sterimol/B3: 4.03845
Sterimol/B4: 6.39185	Sterimol/L: 20.3748

Surface and Volume Properties
Accessible surface: 676.488	Positive charged surface: 354.137	Negative charged surface: 322.351	Volume: 387
Hydrophobic surface: 596.187	Hydrophilic surface: 80.301

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.