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MMsINC code: MMs01508672

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccccc2C(OCC(=O)NCc2occc2)=O)cc1

InChI:

InChI=1/C20H17ClN2O6S/c21-14-7-9-16(10-8-14)30(26,27)23-18-6-2-1-5-17(18)20(25)29-13-19(24)22-12-15-4-3-11-28-15/h1-11,23H,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.49 kcal/mol

Physical Properties
Molecular Weight: 448.883 g/mol	logS: -5.85478	SlogP: 3.4734	Reactive groups: 0

Topological Properties
Globularity: 0.0768245	Sterimol/B1: 2.18604	Sterimol/B2: 3.85812	Sterimol/B3: 6.22565
Sterimol/B4: 9.20666	Sterimol/L: 18.1747

Surface and Volume Properties
Accessible surface: 702.535	Positive charged surface: 335.617	Negative charged surface: 366.917	Volume: 378
Hydrophobic surface: 535.357	Hydrophilic surface: 167.178

Pharmacophoric Properties
Hydrogen bond donors: 2	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.