MMsINC Database Search


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MMsINC code: MMs00192162

Type: Neutral
Formula: C₁₆H₂₀N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(N=NN2CCCC2)cc1

InChI:

InChI=1/C16H20N6O2S/c1-12-11-13(2)18-16(17-12)20-25(23,24)15-7-5-14(6-8-15)19-21-22-9-3-4-10-22/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,20)/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9495 kcal/mol

Physical Properties
Molecular Weight: 360.442 g/mol	logS: -3.57229	SlogP: 2.98874	Reactive groups: 0

Topological Properties
Globularity: 0.061905	Sterimol/B1: 2.40402	Sterimol/B2: 2.7896	Sterimol/B3: 5.1438
Sterimol/B4: 8.19794	Sterimol/L: 17.6209

Surface and Volume Properties
Accessible surface: 619.736	Positive charged surface: 399.039	Negative charged surface: 220.697	Volume: 328.5
Hydrophobic surface: 509.943	Hydrophilic surface: 109.793

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.