MMsINC Database Search


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MMsINC code: MMs00420837

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC(C)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-15(2)21-19(23)14-22(13-12-16-6-4-3-5-7-16)26(24,25)18-10-8-17(20)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.961 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.68909	SlogP: 3.09797	Reactive groups: 0

Topological Properties
Globularity: 0.120709	Sterimol/B1: 4.00026	Sterimol/B2: 4.50061	Sterimol/B3: 5.17027
Sterimol/B4: 8.00679	Sterimol/L: 15.3188

Surface and Volume Properties
Accessible surface: 644.763	Positive charged surface: 342.29	Negative charged surface: 302.473	Volume: 365.125
Hydrophobic surface: 525.318	Hydrophilic surface: 119.445

Pharmacophoric Properties
Hydrogen bond donors: 1	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.