MMsINC Database Search


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MMsINC code: MMs02770783

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)N1CCOCC1

InChI:

InChI=1/C19H20Cl2N2O4S/c20-16-3-1-15(2-4-16)13-23(14-19(24)22-9-11-27-12-10-22)28(25,26)18-7-5-17(21)6-8-18/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8138 kcal/mol

Physical Properties
Molecular Weight: 443.351 g/mol	logS: -4.89298	SlogP: 3.3095	Reactive groups: 0

Topological Properties
Globularity: 0.104451	Sterimol/B1: 2.32673	Sterimol/B2: 4.51273	Sterimol/B3: 5.13899
Sterimol/B4: 8.74996	Sterimol/L: 15.7284

Surface and Volume Properties
Accessible surface: 645.726	Positive charged surface: 344.278	Negative charged surface: 301.449	Volume: 376.625
Hydrophobic surface: 574.36	Hydrophilic surface: 71.366

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.