MMsINC Database Search


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MMsINC code: MMs02317142

Type: Neutral
Formula: C₁₃H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1nc(C)c(C)c(n1)C)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6127 kcal/mol

Physical Properties
Molecular Weight: 292.363 g/mol	logS: -3.05945	SlogP: 1.78486	Reactive groups: 0

Topological Properties
Globularity: 0.108851	Sterimol/B1: 2.47851	Sterimol/B2: 3.07965	Sterimol/B3: 4.51109
Sterimol/B4: 7.04329	Sterimol/L: 13.2202

Surface and Volume Properties
Accessible surface: 489.265	Positive charged surface: 287.486	Negative charged surface: 201.779	Volume: 263
Hydrophobic surface: 316.574	Hydrophilic surface: 172.691

Pharmacophoric Properties
Hydrogen bond donors: 2	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.