MMsINC Database Search


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MMsINC code: MMs02713676

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N(C)c1nc(nc(c1)C)C)c1ccc(N)cc1

InChI:

InChI=1/C13H16N4O2S/c1-9-8-13(16-10(2)15-9)17(3)20(18,19)12-6-4-11(14)5-7-12/h4-8H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6714 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -2.36298	SlogP: 1.50074	Reactive groups: 0

Topological Properties
Globularity: 0.154757	Sterimol/B1: 2.52024	Sterimol/B2: 4.46272	Sterimol/B3: 5.57645
Sterimol/B4: 6.05185	Sterimol/L: 14.0917

Surface and Volume Properties
Accessible surface: 508.175	Positive charged surface: 317.617	Negative charged surface: 190.558	Volume: 264.75
Hydrophobic surface: 370.306	Hydrophilic surface: 137.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.