MMsINC Database Search


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

MMsINC code: MMs00379391

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2cc(ccc2cc1C#N)C

InChI:

InChI=1/C21H17N3O3S/c1-13-2-3-14-9-15(11-22)21(24-17(14)8-13)28-12-20(25)23-16-4-5-18-19(10-16)27-7-6-26-18/h2-5,8-10H,6-7,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.141 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.37696	SlogP: 3.9169	Reactive groups: 0

Topological Properties
Globularity: 0.0141764	Sterimol/B1: 1.97181	Sterimol/B2: 2.6796	Sterimol/B3: 3.73493
Sterimol/B4: 10.4115	Sterimol/L: 20.2687

Surface and Volume Properties
Accessible surface: 665.795	Positive charged surface: 408.761	Negative charged surface: 251.724	Volume: 356
Hydrophobic surface: 485.273	Hydrophilic surface: 180.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.