MMsINC Database Search


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

MMsINC code: MMs00218250

Type: Tautomer
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(C/C(/O)=C\C(=O)Nc1ccccc1)c1nc2c(cc1C)cc(OCC)cc2

InChI:

InChI=1/C22H22N2O3S/c1-3-27-19-9-10-20-16(12-19)11-15(2)22(24-20)28-14-18(25)13-21(26)23-17-7-5-4-6-8-17/h4-13,25H,3,14H2,1-2H3,(H,23,26)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.804 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.02047	SlogP: 5.11462	Reactive groups: 0

Topological Properties
Globularity: 0.146676	Sterimol/B1: 3.09349	Sterimol/B2: 4.33332	Sterimol/B3: 6.12664
Sterimol/B4: 7.6469	Sterimol/L: 17.7349

Surface and Volume Properties
Accessible surface: 690.956	Positive charged surface: 415.181	Negative charged surface: 270.594	Volume: 377.5
Hydrophobic surface: 545.668	Hydrophilic surface: 145.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs00218246
ASINEX-ZINC00915644