MMsINC Database Search


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MMsINC code: MMs01308268

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C19H21ClN2O3S/c1-3-21(4-2)26(24,25)18-13-15(9-10-16(18)20)19(23)22-12-11-14-7-5-6-8-17(14)22/h5-10,13H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.666 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.73502	SlogP: 3.57337	Reactive groups: 0

Topological Properties
Globularity: 0.0416954	Sterimol/B1: 2.39722	Sterimol/B2: 3.31558	Sterimol/B3: 5.54473
Sterimol/B4: 6.45204	Sterimol/L: 17.2995

Surface and Volume Properties
Accessible surface: 594.848	Positive charged surface: 335.091	Negative charged surface: 259.757	Volume: 348.375
Hydrophobic surface: 475.795	Hydrophilic surface: 119.053

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.