MMsINC Database Search


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

MMsINC code: MMs03563263

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1/C(/O)=N\Cc1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-2-28-17-9-11-18(12-10-17)29(26,27)24-20-8-4-3-7-19(20)21(25)23-15-16-6-5-13-22-14-16/h3-14,24H,2,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9464 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.99824	SlogP: 4.0523	Reactive groups: 0

Topological Properties
Globularity: 0.133703	Sterimol/B1: 3.01698	Sterimol/B2: 3.4249	Sterimol/B3: 6.55365
Sterimol/B4: 7.74386	Sterimol/L: 18.6503

Surface and Volume Properties
Accessible surface: 659.942	Positive charged surface: 410.799	Negative charged surface: 249.142	Volume: 374.125
Hydrophobic surface: 510.781	Hydrophilic surface: 149.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.