MMsINC Database Search


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MMsINC code: MMs02421031

Type: Neutral
Formula: C₁₀H₉N₇O₂S

SMILES:

S(=O)(=O)(NC(N)=N)c1ccc(N=NC(C#N)C#N)cc1

InChI:

InChI=1/C10H9N7O2S/c11-5-8(6-12)16-15-7-1-3-9(4-2-7)20(18,19)17-10(13)14/h1-4,8H,(H4,13,14,17)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.8296 kcal/mol

Physical Properties
Molecular Weight: 291.295 g/mol	logS: -2.78171	SlogP: 0.357838	Reactive groups: 0

Topological Properties
Globularity: 0.0828768	Sterimol/B1: 2.5626	Sterimol/B2: 2.59066	Sterimol/B3: 4.75447
Sterimol/B4: 6.32622	Sterimol/L: 14.4827

Surface and Volume Properties
Accessible surface: 505.743	Positive charged surface: 242.672	Negative charged surface: 263.071	Volume: 240.375
Hydrophobic surface: 154.437	Hydrophilic surface: 351.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.