MMsINC Database Search


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MMsINC code: MMs02778526

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C)cc2)cc1

InChI:

InChI=1/C21H19ClN2O4S/c1-15-4-2-3-5-20(15)28-14-21(25)23-17-10-12-19(13-11-17)29(26,27)24-18-8-6-16(22)7-9-18/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6147 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.98829	SlogP: 4.46672	Reactive groups: 0

Topological Properties
Globularity: 0.0756144	Sterimol/B1: 2.72557	Sterimol/B2: 4.32845	Sterimol/B3: 6.52308
Sterimol/B4: 6.69936	Sterimol/L: 18.3732

Surface and Volume Properties
Accessible surface: 693.446	Positive charged surface: 353.432	Negative charged surface: 340.014	Volume: 377.25
Hydrophobic surface: 565.706	Hydrophilic surface: 127.74

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.