MMsINC Database Search


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

MMsINC code: MMs02566484

Type: Neutral
Formula: C₂₂H₁₆ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCc3ccccc3)cc2)\C#N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2667 kcal/mol

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

Topological Properties
Globularity: 0.0547063	Sterimol/B1: 4.16952	Sterimol/B2: 4.31093	Sterimol/B3: 4.31587
Sterimol/B4: 5.71919	Sterimol/L: 20.374

Surface and Volume Properties
Accessible surface: 679.472	Positive charged surface: 296.88	Negative charged surface: 382.593	Volume: 369
Hydrophobic surface: 564.805	Hydrophilic surface: 114.667

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.