MMsINC Database Search


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

MMsINC code: MMs00655978

Type: Neutral
Formula: C₂₄H₂₅N₃O₃S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1nc(nc2CC(OCc12)(C)C)-c1ccccc1

InChI:

InChI=1/C24H25N3O3S/c1-24(2)13-19-17(14-30-24)23(27-22(26-19)16-9-5-4-6-10-16)31-15-21(28)25-18-11-7-8-12-20(18)29-3/h4-12H,13-15H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.174 kcal/mol

Physical Properties
Molecular Weight: 435.548 g/mol	logS: -7.46028	SlogP: 5.00067	Reactive groups: 0

Topological Properties
Globularity: 0.0276616	Sterimol/B1: 2.03819	Sterimol/B2: 2.91813	Sterimol/B3: 4.62075
Sterimol/B4: 10.7888	Sterimol/L: 18.7856

Surface and Volume Properties
Accessible surface: 739.635	Positive charged surface: 475.274	Negative charged surface: 258.952	Volume: 414.75
Hydrophobic surface: 583.756	Hydrophilic surface: 155.879

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.