MMsINC Database Search


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MMsINC code: MMs01652454

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)\N=C(\N(CC)CC)/c2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2O2S/c1-3-20(4-2)17(14-8-6-5-7-9-14)19-23(21,22)16-12-10-15(18)11-13-16/h5-13H,3-4H2,1-2H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.388 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -4.95545	SlogP: 3.8173	Reactive groups: 0

Topological Properties
Globularity: 0.263533	Sterimol/B1: 2.17815	Sterimol/B2: 2.545	Sterimol/B3: 6.21866
Sterimol/B4: 8.53329	Sterimol/L: 14.7209

Surface and Volume Properties
Accessible surface: 572.482	Positive charged surface: 283.475	Negative charged surface: 289.008	Volume: 319.75
Hydrophobic surface: 483.887	Hydrophilic surface: 88.595

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.