MMsINC Database Search


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

MMsINC code: MMs00763292

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(C(C(=O)NCCCN1CCOCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2S/c24-21(22-12-7-13-23-14-16-25-17-15-23)20(18-8-3-1-4-9-18)26-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H,22,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.096 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.73789	SlogP: 3.454	Reactive groups: 0

Topological Properties
Globularity: 0.0773107	Sterimol/B1: 2.45499	Sterimol/B2: 3.46146	Sterimol/B3: 4.97034
Sterimol/B4: 7.60438	Sterimol/L: 19.4316

Surface and Volume Properties
Accessible surface: 669.792	Positive charged surface: 461.273	Negative charged surface: 208.519	Volume: 368.875
Hydrophobic surface: 592.606	Hydrophilic surface: 77.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00763293
CHEMBRIDGE-ZINC04143365