MMsINC Database Search


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

MMsINC code: MMs00065503

Type: Neutral
Formula: C₁₄H₁₀N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C14H10N6OS2/c21-10(17-13-15-5-6-22-13)7-23-14-18-12-11(19-20-14)8-3-1-2-4-9(8)16-12/h1-6H,7H2,(H,15,17,21)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3573 kcal/mol

Physical Properties
Molecular Weight: 342.407 g/mol	logS: -6.24138	SlogP: 2.6934	Reactive groups: 0

Topological Properties
Globularity: 0.00168775	Sterimol/B1: 2.37338	Sterimol/B2: 2.37673	Sterimol/B3: 2.53929
Sterimol/B4: 5.57063	Sterimol/L: 20.2141

Surface and Volume Properties
Accessible surface: 565.358	Positive charged surface: 298.166	Negative charged surface: 261.348	Volume: 285.375
Hydrophobic surface: 360.728	Hydrophilic surface: 204.63

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.