MMsINC Database Search


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MMsINC code: MMs02776724

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C22H22ClN3O3S/c1-17-9-11-20(12-10-17)30(28,29)26(15-18-6-2-3-8-21(18)23)16-22(27)25-14-19-7-4-5-13-24-19/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)=83.8023 kcal/mol

Physical Properties
Molecular Weight: 443.955 g/mol	logS: -5.1098	SlogP: 4.08352	Reactive groups: 0

Topological Properties
Globularity: 0.0920321	Sterimol/B1: 2.40723	Sterimol/B2: 2.54273	Sterimol/B3: 5.17785
Sterimol/B4: 12.0565	Sterimol/L: 15.8082

Surface and Volume Properties
Accessible surface: 689.064	Positive charged surface: 399.406	Negative charged surface: 289.658	Volume: 401
Hydrophobic surface: 599.724	Hydrophilic surface: 89.34

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.