MMsINC Database Search


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MMsINC code: MMs02455734

Type: Neutral
Formula: C₁₁H₁₅N₇S₂

SMILES:

S=C(N\N=C(/C)\c1nc(ccc1)/C(=N\NC(=S)N)/C)N

InChI:

InChI=1/C11H15N7S2/c1-6(15-17-10(12)19)8-4-3-5-9(14-8)7(2)16-18-11(13)20/h3-5H,1-2H3,(H3,12,17,19)(H3,13,18,20)/b15-6-,16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8128 kcal/mol

Physical Properties
Molecular Weight: 309.422 g/mol	logS: -3.41706	SlogP: 0.196	Reactive groups: 0

Topological Properties
Globularity: 0.0737446	Sterimol/B1: 2.2266	Sterimol/B2: 2.36229	Sterimol/B3: 5.38279
Sterimol/B4: 7.54671	Sterimol/L: 17.3759

Surface and Volume Properties
Accessible surface: 567.766	Positive charged surface: 294.286	Negative charged surface: 273.48	Volume: 277.75
Hydrophobic surface: 228.231	Hydrophilic surface: 339.535

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.