MMsINC Database Search


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

MMsINC code: MMs00971793

Type: Neutral
Formula: C₂₂H₂₀N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCc1cc(OC)ccc1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C22H20N2O3S/c1-3-24-18-10-5-4-9-16(18)20-17(22(24)26)12-19(28-20)21(25)23-13-14-7-6-8-15(11-14)27-2/h4-12H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.921 kcal/mol

Physical Properties
Molecular Weight: 392.479 g/mol	logS: -6.09685	SlogP: 4.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0425074	Sterimol/B1: 2.63073	Sterimol/B2: 4.22919	Sterimol/B3: 5.57977
Sterimol/B4: 6.87922	Sterimol/L: 19.3785

Surface and Volume Properties
Accessible surface: 668.061	Positive charged surface: 394.002	Negative charged surface: 274.059	Volume: 366.5
Hydrophobic surface: 554.985	Hydrophilic surface: 113.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.