MMsINC Database Search


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MMsINC code: MMs02778186

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2C)CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C22H22ClN3O3S/c1-17-5-2-3-7-19(17)15-26(30(28,29)21-10-8-20(23)9-11-21)16-22(27)25-14-18-6-4-12-24-13-18/h2-13H,14-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7923 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -4.95688	SlogP: 4.08352	Reactive groups: 0

Topological Properties
Globularity: 0.102949	Sterimol/B1: 2.27348	Sterimol/B2: 4.89359	Sterimol/B3: 6.04656
Sterimol/B4: 7.3995	Sterimol/L: 17.6571

Surface and Volume Properties
Accessible surface: 668.943	Positive charged surface: 364.553	Negative charged surface: 304.39	Volume: 397.75
Hydrophobic surface: 571.678	Hydrophilic surface: 97.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.