MMsINC Database Search


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

MMsINC code: MMs01029868

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCN(CC1)c1cc(OC)ccc1)cccc3C

InChI:

InChI=1/C24H24N2O3S/c1-16-5-3-8-20-22(16)23-17(15-29-20)13-21(30-23)24(27)26-11-9-25(10-12-26)18-6-4-7-19(14-18)28-2/h3-8,13-14H,9-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.568 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -6.19454	SlogP: 4.85332	Reactive groups: 0

Topological Properties
Globularity: 0.0606649	Sterimol/B1: 2.35941	Sterimol/B2: 2.85309	Sterimol/B3: 5.98537
Sterimol/B4: 7.15753	Sterimol/L: 20.7803

Surface and Volume Properties
Accessible surface: 677.711	Positive charged surface: 458.782	Negative charged surface: 218.929	Volume: 393.875
Hydrophobic surface: 596.023	Hydrophilic surface: 81.688

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.