MMsINC Database Search


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MMsINC code: MMs01362023

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₆S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1C(OCC(=O)NCc1occc1)=O

InChI:

InChI=1/C21H19ClN2O6S/c1-24(15-6-3-2-4-7-15)31(27,28)17-9-10-19(22)18(12-17)21(26)30-14-20(25)23-13-16-8-5-11-29-16/h2-12H,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3416 kcal/mol

Physical Properties
Molecular Weight: 462.91 g/mol	logS: -5.93036	SlogP: 3.4977	Reactive groups: 0

Topological Properties
Globularity: 0.0317665	Sterimol/B1: 2.7176	Sterimol/B2: 3.50505	Sterimol/B3: 4.31569
Sterimol/B4: 9.08116	Sterimol/L: 21.7757

Surface and Volume Properties
Accessible surface: 729.411	Positive charged surface: 372.725	Negative charged surface: 356.686	Volume: 396.5
Hydrophobic surface: 571.962	Hydrophilic surface: 157.449

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.