MMsINC Database Search


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

MMsINC code: MMs03327125

Type: Neutral
Formula: C₁₉H₂₁N₄O₃S+

SMILES:

S(CC(=O)N\N=C(/C)\c1cc(OC)c(O)cc1)c1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C19H20N4O3S/c1-12(13-8-9-16(24)17(10-13)26-3)21-22-18(25)11-27-19-20-14-6-4-5-7-15(14)23(19)2/h4-10H,11H2,1-3H3,(H2,21,22,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.244 kcal/mol

Physical Properties
Molecular Weight: 385.468 g/mol	logS: -5.47164	SlogP: 2.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0293454	Sterimol/B1: 2.47523	Sterimol/B2: 3.43839	Sterimol/B3: 3.91058
Sterimol/B4: 8.19357	Sterimol/L: 19.0946

Surface and Volume Properties
Accessible surface: 670.361	Positive charged surface: 452.038	Negative charged surface: 218.324	Volume: 356.625
Hydrophobic surface: 467.43	Hydrophilic surface: 202.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.