MMsINC Database Search


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MMsINC code: MMs02776419

Type: Neutral
Formula: C₁₉H₁₉Cl₃N₂O₄S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)N1CCOCC1

InChI:

InChI=1/C19H19Cl3N2O4S/c20-15-3-5-17(6-4-15)29(26,27)24(12-14-1-2-16(21)11-18(14)22)13-19(25)23-7-9-28-10-8-23/h1-6,11H,7-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0927 kcal/mol

Physical Properties
Molecular Weight: 477.796 g/mol	logS: -5.62727	SlogP: 3.9629	Reactive groups: 0

Topological Properties
Globularity: 0.140054	Sterimol/B1: 3.12667	Sterimol/B2: 4.39096	Sterimol/B3: 4.4815
Sterimol/B4: 8.17207	Sterimol/L: 17.4869

Surface and Volume Properties
Accessible surface: 648.711	Positive charged surface: 322.976	Negative charged surface: 325.734	Volume: 388.5
Hydrophobic surface: 581.505	Hydrophilic surface: 67.206

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.