MMsINC Database Search


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MMsINC code: MMs02811354

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1NC(=O)COc1ccc(N(S(=O)(=O)c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-16-7-13-19(14-8-16)30(27,28)25(2)17-9-11-18(12-10-17)29-15-22(26)24-21-6-4-3-5-20(21)23/h3-14H,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.938 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.37732	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.0483823	Sterimol/B1: 2.29985	Sterimol/B2: 3.73084	Sterimol/B3: 5.15988
Sterimol/B4: 8.6524	Sterimol/L: 21.104

Surface and Volume Properties
Accessible surface: 723.773	Positive charged surface: 389.121	Negative charged surface: 334.652	Volume: 397.25
Hydrophobic surface: 626.486	Hydrophilic surface: 97.287

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.