MMsINC Database Search


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

MMsINC code: MMs00186497

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)Nc1ccccc1OC)C

InChI:

InChI=1/C22H22N2O4S/c1-28-21-11-7-6-10-20(21)23-22(25)18-12-14-19(15-13-18)24(29(2,26)27)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.467 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 4.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0578914	Sterimol/B1: 2.38499	Sterimol/B2: 3.20915	Sterimol/B3: 4.63617
Sterimol/B4: 7.98476	Sterimol/L: 17.9005

Surface and Volume Properties
Accessible surface: 658.99	Positive charged surface: 378.848	Negative charged surface: 280.142	Volume: 380.25
Hydrophobic surface: 551.032	Hydrophilic surface: 107.958

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.