MMsINC Database Search


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

MMsINC code: MMs01031991

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCN(CC1)CC)cccc3C

InChI:

InChI=1/C19H22N2O2S/c1-3-20-7-9-21(10-8-20)19(22)16-11-14-12-23-15-6-4-5-13(2)17(15)18(14)24-16/h4-6,11H,3,7-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.853 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -4.64751	SlogP: 3.66002	Reactive groups: 0

Topological Properties
Globularity: 0.0401215	Sterimol/B1: 3.10087	Sterimol/B2: 3.6561	Sterimol/B3: 3.9086
Sterimol/B4: 6.21416	Sterimol/L: 17.4267

Surface and Volume Properties
Accessible surface: 581.32	Positive charged surface: 401.95	Negative charged surface: 179.37	Volume: 328.125
Hydrophobic surface: 496.721	Hydrophilic surface: 84.599

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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01031992
CHEMDIV-ZINC06804800