MMsINC Database Search


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

MMsINC code: MMs01991606

Type: Neutral
Formula: C₁₉H₁₄N₃O₃S+

SMILES:

s1cccc1-c1[nH]c2[n+](cccc2)c1NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C19H13N3O3S/c23-19(12-6-7-13-14(10-12)25-11-24-13)21-18-17(15-4-3-9-26-15)20-16-5-1-2-8-22(16)18/h1-10H,11H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.677 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.83698	SlogP: 3.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0573715	Sterimol/B1: 2.52999	Sterimol/B2: 3.47205	Sterimol/B3: 3.84102
Sterimol/B4: 10.6724	Sterimol/L: 15.8649

Surface and Volume Properties
Accessible surface: 590.466	Positive charged surface: 343.826	Negative charged surface: 246.64	Volume: 322.75
Hydrophobic surface: 454.655	Hydrophilic surface: 135.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.