MMsINC Database Search


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MMsINC code: MMs01454119

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H19ClN2O4S/c1-4-24-13-7-5-12(6-8-13)19-17(21)15-11-14(9-10-16(15)18)25(22,23)20(2)3/h5-11H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6236 kcal/mol

Physical Properties
Molecular Weight: 382.868 g/mol	logS: -4.38031	SlogP: 3.2413	Reactive groups: 0

Topological Properties
Globularity: 0.04763	Sterimol/B1: 3.03259	Sterimol/B2: 4.25691	Sterimol/B3: 4.37042
Sterimol/B4: 6.61411	Sterimol/L: 18.6104

Surface and Volume Properties
Accessible surface: 626.686	Positive charged surface: 377.029	Negative charged surface: 249.657	Volume: 336.25
Hydrophobic surface: 512.426	Hydrophilic surface: 114.26

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.