MMsINC Database Search


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

MMsINC code: MMs02716054

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2)c1cc(ccc1)C

InChI:

InChI=1/C19H16N4O2S/c1-14-4-2-5-17(12-14)26(24,25)22-16-8-6-15(7-9-16)18-13-23-11-3-10-20-19(23)21-18/h2-13,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1036 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -5.59404	SlogP: 3.84592	Reactive groups: 0

Topological Properties
Globularity: 0.0630172	Sterimol/B1: 2.53585	Sterimol/B2: 2.85196	Sterimol/B3: 4.73551
Sterimol/B4: 7.08711	Sterimol/L: 18.0425

Surface and Volume Properties
Accessible surface: 597.125	Positive charged surface: 332.645	Negative charged surface: 264.48	Volume: 330.125
Hydrophobic surface: 426.543	Hydrophilic surface: 170.582

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.