MMsINC Database Search


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MMsINC code: MMs01263847

Type: Neutral
Formula: C₁₆H₂₀Cl₂N₂O₅S

SMILES:

Clc1cc(Cl)c(S(=O)(=O)N2CCOCC2)cc1C(=O)NCC1OCCC1

InChI:

InChI=1/C16H20Cl2N2O5S/c17-13-9-14(18)15(26(22,23)20-3-6-24-7-4-20)8-12(13)16(21)19-10-11-2-1-5-25-11/h8-9,11H,1-7,10H2,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5882 kcal/mol

Physical Properties
Molecular Weight: 423.317 g/mol	logS: -3.89965	SlogP: 1.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0437926	Sterimol/B1: 3.67783	Sterimol/B2: 3.82608	Sterimol/B3: 5.53114
Sterimol/B4: 6.32803	Sterimol/L: 16.9084

Surface and Volume Properties
Accessible surface: 620.445	Positive charged surface: 390.762	Negative charged surface: 229.684	Volume: 343.875
Hydrophobic surface: 514.539	Hydrophilic surface: 105.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.