MMsINC Database Search


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

MMsINC code: MMs01019828

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccc(OC)cc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H26N2O3S/c1-14-18(12-26-13-19(23)21-16-6-4-3-5-7-16)22-20(25-14)15-8-10-17(24-2)11-9-15/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9188 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -6.01091	SlogP: 4.60712	Reactive groups: 0

Topological Properties
Globularity: 0.0260333	Sterimol/B1: 2.25661	Sterimol/B2: 2.7011	Sterimol/B3: 4.22334
Sterimol/B4: 9.25653	Sterimol/L: 21.6475

Surface and Volume Properties
Accessible surface: 699.005	Positive charged surface: 497.486	Negative charged surface: 201.52	Volume: 366.75
Hydrophobic surface: 588.985	Hydrophilic surface: 110.02

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.