MMsINC Database Search


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

MMsINC code: MMs00252606

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(n2c3c(nc2)cccc3)CC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C20H21N3O4S/c24-28(25,16-5-6-19-20(13-16)27-12-11-26-19)22-9-7-15(8-10-22)23-14-21-17-3-1-2-4-18(17)23/h1-6,13-15H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5042 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.20847	SlogP: 2.9288	Reactive groups: 0

Topological Properties
Globularity: 0.095493	Sterimol/B1: 3.30427	Sterimol/B2: 3.90308	Sterimol/B3: 4.25915
Sterimol/B4: 7.57925	Sterimol/L: 17.0879

Surface and Volume Properties
Accessible surface: 616.053	Positive charged surface: 398.095	Negative charged surface: 217.958	Volume: 356.25
Hydrophobic surface: 507.234	Hydrophilic surface: 108.819

Pharmacophoric Properties
Hydrogen bond donors: 0	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.