MMsINC Database Search


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

MMsINC code: MMs00744393

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S1\C(=C/c2ccc(OCCOCCOc3ccc(cc3)C)cc2)\C(=O)NC1=N

InChI:

InChI=1/C21H22N2O4S/c1-15-2-6-17(7-3-15)26-12-10-25-11-13-27-18-8-4-16(5-9-18)14-19-20(24)23-21(22)28-19/h2-9,14H,10-13H2,1H3,(H2,22,23,24)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5645 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.80308	SlogP: 3.60809	Reactive groups: 0

Topological Properties
Globularity: 0.0670183	Sterimol/B1: 2.10914	Sterimol/B2: 3.93465	Sterimol/B3: 5.04843
Sterimol/B4: 9.01481	Sterimol/L: 20.9321

Surface and Volume Properties
Accessible surface: 719.736	Positive charged surface: 452.02	Negative charged surface: 267.716	Volume: 376.25
Hydrophobic surface: 531.598	Hydrophilic surface: 188.138

Pharmacophoric Properties
Hydrogen bond donors: 2	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.