MMsINC Database Search


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

MMsINC code: MMs02835107

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1cc(ccc1)COc1ccc(cc1)\C=C(/S(=O)(=O)c1ccccc1)\C#N

InChI:

InChI=1/C22H16ClNO3S/c23-19-6-4-5-18(13-19)16-27-20-11-9-17(10-12-20)14-22(15-24)28(25,26)21-7-2-1-3-8-21/h1-14H,16H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2503 kcal/mol

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

Topological Properties
Globularity: 0.053778	Sterimol/B1: 3.18008	Sterimol/B2: 3.48511	Sterimol/B3: 5.24287
Sterimol/B4: 6.09521	Sterimol/L: 19.9664

Surface and Volume Properties
Accessible surface: 675.156	Positive charged surface: 293.039	Negative charged surface: 382.116	Volume: 369.5
Hydrophobic surface: 561.815	Hydrophilic surface: 113.341

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.