MMsINC Database Search


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MMsINC code: MMs02782801

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₄S

SMILES:

Clc1cccc(NC(=O)CN(S(=O)(=O)c2ccc(OC)cc2)c2ccccc2)c1C

InChI:

InChI=1/C22H21ClN2O4S/c1-16-20(23)9-6-10-21(16)24-22(26)15-25(17-7-4-3-5-8-17)30(27,28)19-13-11-18(29-2)12-14-19/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)=122.922 kcal/mol

Physical Properties
Molecular Weight: 444.939 g/mol	logS: -6.06387	SlogP: 4.49102	Reactive groups: 0

Topological Properties
Globularity: 0.225192	Sterimol/B1: 2.57184	Sterimol/B2: 3.72257	Sterimol/B3: 6.34983
Sterimol/B4: 9.47705	Sterimol/L: 15.5245

Surface and Volume Properties
Accessible surface: 660.297	Positive charged surface: 358.08	Negative charged surface: 302.218	Volume: 396.375
Hydrophobic surface: 573.556	Hydrophilic surface: 86.741

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.