MMsINC Database Search


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

MMsINC code: MMs02817958

Type: Neutral
Formula: C₁₆H₁₄N₈S

SMILES:

S(c1cc2c(nc(nc2N)N)cc1)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C16H14N8S/c17-13-9-5-7(1-3-11(9)21-15(19)23-13)25-8-2-4-12-10(6-8)14(18)24-16(20)22-12/h1-6H,(H4,17,19,21,23)(H4,18,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.441232 kcal/mol

Physical Properties
Molecular Weight: 350.41 g/mol	logS: -6.43874	SlogP: 2.053	Reactive groups: 0

Topological Properties
Globularity: 0.127128	Sterimol/B1: 2.69486	Sterimol/B2: 3.65939	Sterimol/B3: 6.40988
Sterimol/B4: 6.64039	Sterimol/L: 15.8448

Surface and Volume Properties
Accessible surface: 571.56	Positive charged surface: 362.41	Negative charged surface: 200.639	Volume: 305.125
Hydrophobic surface: 177.427	Hydrophilic surface: 394.133

Pharmacophoric Properties
Hydrogen bond donors: 4	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.