MMsINC Database Search


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MMsINC code: MMs00249693

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄S

SMILES:

Clc1nc2c(cc1CN(S(=O)(=O)c1ccccc1)Cc1occc1)cc(OC)cc2

InChI:

InChI=1/C22H19ClN2O4S/c1-28-18-9-10-21-16(13-18)12-17(22(23)24-21)14-25(15-19-6-5-11-29-19)30(26,27)20-7-3-2-4-8-20/h2-13H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9415 kcal/mol

Physical Properties
Molecular Weight: 442.923 g/mol	logS: -6.27028	SlogP: 5.4137	Reactive groups: 0

Topological Properties
Globularity: 0.16766	Sterimol/B1: 2.24266	Sterimol/B2: 4.9284	Sterimol/B3: 6.03
Sterimol/B4: 7.01934	Sterimol/L: 16.6897

Surface and Volume Properties
Accessible surface: 638.569	Positive charged surface: 331.332	Negative charged surface: 304.252	Volume: 387.5
Hydrophobic surface: 542.752	Hydrophilic surface: 95.817

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.