MMsINC Database Search


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MMsINC code: MMs00204995

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccccc2OC)cc1

InChI:

InChI=1/C22H21ClN2O4S/c1-29-21-10-6-5-7-17(21)15-24-22(26)16-25(19-13-11-18(23)12-14-19)30(27,28)20-8-3-2-4-9-20/h2-14H,15-16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0614 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -5.84744	SlogP: 4.1267	Reactive groups: 0

Topological Properties
Globularity: 0.110067	Sterimol/B1: 2.77645	Sterimol/B2: 4.32414	Sterimol/B3: 5.7853
Sterimol/B4: 8.97637	Sterimol/L: 15.3901

Surface and Volume Properties
Accessible surface: 688.477	Positive charged surface: 377.061	Negative charged surface: 311.417	Volume: 398.875
Hydrophobic surface: 597.182	Hydrophilic surface: 91.295

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.