MMsINC Database Search


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MMsINC code: MMs02776370

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C22H22ClN3O3S/c1-17-8-10-21(11-9-17)30(28,29)26(15-18-5-4-6-19(23)13-18)16-22(27)25-14-20-7-2-3-12-24-20/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)=71.364 kcal/mol

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

Topological Properties
Globularity: 0.0725108	Sterimol/B1: 2.32146	Sterimol/B2: 2.58996	Sterimol/B3: 5.12224
Sterimol/B4: 12.6044	Sterimol/L: 18.1234

Surface and Volume Properties
Accessible surface: 712.03	Positive charged surface: 389.806	Negative charged surface: 322.225	Volume: 402.25
Hydrophobic surface: 611.085	Hydrophilic surface: 100.945

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.