MMsINC Database Search


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MMsINC code: MMs00895291

Type: Neutral
Formula: C₁₉H₂₂ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(=O)NCCc2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C19H22ClNO5S/c1-25-17-8-3-14(13-18(17)26-2)9-11-21-19(22)10-12-27(23,24)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3922 kcal/mol

Physical Properties
Molecular Weight: 411.906 g/mol	logS: -4.24448	SlogP: 2.87987	Reactive groups: 0

Topological Properties
Globularity: 0.0549211	Sterimol/B1: 2.11283	Sterimol/B2: 3.69022	Sterimol/B3: 5.40664
Sterimol/B4: 7.3522	Sterimol/L: 21.9069

Surface and Volume Properties
Accessible surface: 711.213	Positive charged surface: 432.374	Negative charged surface: 278.84	Volume: 366.125
Hydrophobic surface: 585.406	Hydrophilic surface: 125.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.