MMsINC Database Search


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

MMsINC code: MMs03846274

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S\1CC(O)(N(CC)/C/1=N\Cc1cccnc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H23N3O3S/c1-4-22-18(21-12-14-6-5-9-20-11-14)26-13-19(22,23)15-7-8-16(24-2)17(10-15)25-3/h5-11,23H,4,12-13H2,1-3H3/b21-18-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6532 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.50762	SlogP: 3.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0903384	Sterimol/B1: 2.49347	Sterimol/B2: 3.86801	Sterimol/B3: 5.67441
Sterimol/B4: 6.88599	Sterimol/L: 17.5196

Surface and Volume Properties
Accessible surface: 625.494	Positive charged surface: 470.42	Negative charged surface: 155.075	Volume: 355.75
Hydrophobic surface: 497.016	Hydrophilic surface: 128.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.