MMsINC Database Search


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MMsINC code: MMs02395848

Type: Tautomer
Formula: C₁₂H₁₀N₈S₂

SMILES:

S(CCSc1ncnc2[nH]cnc12)c1ncnc2[nH]cnc12

InChI:

InChI=1/C12H10N8S2/c1(21-11-7-9(15-3-13-7)17-5-19-11)2-22-12-8-10(16-4-14-8)18-6-20-12/h3-6H,1-2H2,(H,13,15,17,19)(H,14,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4744 kcal/mol

Physical Properties
Molecular Weight: 330.4 g/mol	logS: -6.01866	SlogP: 1.9036	Reactive groups: 0

Topological Properties
Globularity: 0.00415379	Sterimol/B1: 2.36835	Sterimol/B2: 2.38459	Sterimol/B3: 3.17493
Sterimol/B4: 6.42408	Sterimol/L: 18.296

Surface and Volume Properties
Accessible surface: 540.484	Positive charged surface: 410.708	Negative charged surface: 129.775	Volume: 275.625
Hydrophobic surface: 255.974	Hydrophilic surface: 284.51

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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:

Parent related molecule:

MMs02395847
NCID-ZINC04714910