MMsINC Database Search


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MMsINC code: MMs02101176

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)C)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C18H19ClN2O4S/c1-26(23,24)15-6-7-16(17(19)12-15)18(22)20-13-2-4-14(5-3-13)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.931 kcal/mol

Physical Properties
Molecular Weight: 394.879 g/mol	logS: -4.44874	SlogP: 2.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0271267	Sterimol/B1: 2.32783	Sterimol/B2: 4.16086	Sterimol/B3: 4.36022
Sterimol/B4: 4.93988	Sterimol/L: 19.8539

Surface and Volume Properties
Accessible surface: 624.082	Positive charged surface: 362.699	Negative charged surface: 261.383	Volume: 341
Hydrophobic surface: 501.518	Hydrophilic surface: 122.564

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.