MMsINC Database Search


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

MMsINC code: MMs02009353

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C18H15N3O2S/c22-24(23,18-9-5-2-6-10-18)21-17-13-11-16(12-14-17)20-19-15-7-3-1-4-8-15/h1-14,21H/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6024 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.93952	SlogP: 4.9028	Reactive groups: 0

Topological Properties
Globularity: 0.0976243	Sterimol/B1: 3.95538	Sterimol/B2: 4.25232	Sterimol/B3: 4.55928
Sterimol/B4: 5.08825	Sterimol/L: 16.7764

Surface and Volume Properties
Accessible surface: 583.322	Positive charged surface: 297.11	Negative charged surface: 286.212	Volume: 310
Hydrophobic surface: 502.823	Hydrophilic surface: 80.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.