MMsINC Database Search


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MMsINC code: MMs03173840

Type: Neutral
Formula: C₁₅H₁₅N₉O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2c(nc(nc2N)N)N)cc1

InChI:

InChI=1/C15H15N9O2S/c16-13-12(14(17)21-15(18)20-13)23-22-9-4-6-10(7-5-9)27(25,26)24-11-3-1-2-8-19-11/h1-8H,(H,19,24)(H6,16,17,18,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6667 kcal/mol

Physical Properties
Molecular Weight: 385.412 g/mol	logS: -3.2824	SlogP: 1.8344	Reactive groups: 0

Topological Properties
Globularity: 0.102898	Sterimol/B1: 3.11676	Sterimol/B2: 3.51065	Sterimol/B3: 5.49399
Sterimol/B4: 7.63206	Sterimol/L: 17.1746

Surface and Volume Properties
Accessible surface: 613.549	Positive charged surface: 379.508	Negative charged surface: 234.04	Volume: 321
Hydrophobic surface: 282.943	Hydrophilic surface: 330.606

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.