MMsINC Database Search


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MMsINC code: MMs02746827

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅S

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(OC)=O)c1C

InChI:

InChI=1/C18H19ClN2O5S/c1-12-14(19)8-6-10-16(12)21(27(3,24)25)11-17(22)20-15-9-5-4-7-13(15)18(23)26-2/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.238 kcal/mol

Physical Properties
Molecular Weight: 410.878 g/mol	logS: -4.57136	SlogP: 2.83972	Reactive groups: 0

Topological Properties
Globularity: 0.0843114	Sterimol/B1: 3.21615	Sterimol/B2: 3.4768	Sterimol/B3: 5.37791
Sterimol/B4: 7.03363	Sterimol/L: 16.4833

Surface and Volume Properties
Accessible surface: 627.388	Positive charged surface: 343.605	Negative charged surface: 283.783	Volume: 353.875
Hydrophobic surface: 515.875	Hydrophilic surface: 111.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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.