MMsINC Database Search


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MMsINC code: MMs02563432

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccccc1COc1ccccc1\C=C(/S(=O)(=O)c1ccccc1)\C#N

InChI:

InChI=1/C22H16ClNO3S/c23-21-12-6-4-9-18(21)16-27-22-13-7-5-8-17(22)14-20(15-24)28(25,26)19-10-2-1-3-11-19/h1-14H,16H2/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.098 kcal/mol

Physical Properties
Molecular Weight: 409.893 g/mol	logS: -6.79478	SlogP: 5.52378	Reactive groups: 0

Topological Properties
Globularity: 0.0756072	Sterimol/B1: 2.23159	Sterimol/B2: 3.55096	Sterimol/B3: 5.7033
Sterimol/B4: 9.64424	Sterimol/L: 16.0661

Surface and Volume Properties
Accessible surface: 642.245	Positive charged surface: 271.78	Negative charged surface: 370.466	Volume: 366.125
Hydrophobic surface: 533.202	Hydrophilic surface: 109.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.