MMsINC Database Search


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MMsINC code: MMs01414532

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H23ClN2O5S/c1-3-23(4-2)29(26,27)18-12-16(10-11-17(18)21)20(25)28-14-19(24)22-13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3528 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -5.00935	SlogP: 3.1101	Reactive groups: 0

Topological Properties
Globularity: 0.0351225	Sterimol/B1: 2.25635	Sterimol/B2: 4.00877	Sterimol/B3: 5.69409
Sterimol/B4: 6.22812	Sterimol/L: 21.4939

Surface and Volume Properties
Accessible surface: 705.907	Positive charged surface: 404.595	Negative charged surface: 301.312	Volume: 392.125
Hydrophobic surface: 521.097	Hydrophilic surface: 184.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.