MMsINC Database Search


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

MMsINC code: MMs00499681

Type: Neutral
Formula: C₁₄H₁₄N₆OS

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C14H14N6OS/c1-8-3-2-4-9(5-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2413 kcal/mol

Physical Properties
Molecular Weight: 314.373 g/mol	logS: -5.59757	SlogP: 1.97432	Reactive groups: 0

Topological Properties
Globularity: 0.0138148	Sterimol/B1: 2.25955	Sterimol/B2: 3.01403	Sterimol/B3: 3.38919
Sterimol/B4: 5.67867	Sterimol/L: 18.8845

Surface and Volume Properties
Accessible surface: 556.901	Positive charged surface: 370.888	Negative charged surface: 186.013	Volume: 280.375
Hydrophobic surface: 286.754	Hydrophilic surface: 270.147

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.