MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02557386

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)COc1ccccc1\C=C(/S(=O)(=O)c1ccccc1)\C#N

InChI:

InChI=1/C22H16ClNO3S/c23-19-12-10-17(11-13-19)16-27-22-9-5-4-6-18(22)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5688 kcal/mol

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

Topological Properties
Globularity: 0.105537	Sterimol/B1: 2.40546	Sterimol/B2: 4.38464	Sterimol/B3: 5.54766
Sterimol/B4: 9.82162	Sterimol/L: 14.9347

Surface and Volume Properties
Accessible surface: 673.156	Positive charged surface: 293.361	Negative charged surface: 379.795	Volume: 367.625
Hydrophobic surface: 563.886	Hydrophilic surface: 109.27

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.