MMsINC Database Search


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MMsINC code: MMs00356430

Type: Neutral
Formula: C₁₄H₁₈N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=NN(C)C)cc1

InChI:

InChI=1/C14H18N6O2S/c1-10-9-11(2)16-14(15-10)18-23(21,22)13-7-5-12(6-8-13)17-19-20(3)4/h5-9H,1-4H3,(H,15,16,18)/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1881 kcal/mol

Physical Properties
Molecular Weight: 334.404 g/mol	logS: -3.01991	SlogP: 2.45454	Reactive groups: 0

Topological Properties
Globularity: 0.0805918	Sterimol/B1: 2.38207	Sterimol/B2: 2.96252	Sterimol/B3: 4.99268
Sterimol/B4: 8.25043	Sterimol/L: 16.2508

Surface and Volume Properties
Accessible surface: 583.502	Positive charged surface: 386.834	Negative charged surface: 196.668	Volume: 303.5
Hydrophobic surface: 474.148	Hydrophilic surface: 109.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.