MMsINC Database Search


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MMsINC code: MMs01460264

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1

InChI:

InChI=1/C22H20ClN3O5S/c1-2-26(17-7-4-3-5-8-17)32(29,30)18-12-10-16(11-13-18)22(28)31-15-20(27)25-19-9-6-14-24-21(19)23/h3-14H,2,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.25 kcal/mol

Physical Properties
Molecular Weight: 473.937 g/mol	logS: -5.61508	SlogP: 3.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0449618	Sterimol/B1: 2.54563	Sterimol/B2: 3.48524	Sterimol/B3: 5.2872
Sterimol/B4: 7.46997	Sterimol/L: 20.8876

Surface and Volume Properties
Accessible surface: 728.417	Positive charged surface: 380.042	Negative charged surface: 348.375	Volume: 408.25
Hydrophobic surface: 548.844	Hydrophilic surface: 179.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.