MMsINC Database Search


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

MMsINC code: MMs03591394

Type: Neutral
Formula: C₁₅H₁₂N₃O₂S+

SMILES:

S1c2[n+](c3c([nH]2)cccc3)C(=O)C1C(O)c1ccncc1

InChI:

InChI=1/C15H11N3O2S/c19-12(9-5-7-16-8-6-9)13-14(20)18-11-4-2-1-3-10(11)17-15(18)21-13/h1-8,12-13,19H/p+1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0497 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -4.14071	SlogP: 1.794	Reactive groups: 0

Topological Properties
Globularity: 0.033973	Sterimol/B1: 3.22724	Sterimol/B2: 3.35802	Sterimol/B3: 3.90073
Sterimol/B4: 4.31537	Sterimol/L: 15.796

Surface and Volume Properties
Accessible surface: 497.066	Positive charged surface: 303.568	Negative charged surface: 193.498	Volume: 263.875
Hydrophobic surface: 328.921	Hydrophilic surface: 168.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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.