MMsINC Database Search


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MMsINC code: MMs01950503

Type: Neutral
Formula: C₁₆H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1OC)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C16H16N4O2S/c1-10-5-6-13(22-2)12(8-10)18-14(21)9-23-16-19-11-4-3-7-17-15(11)20-16/h3-8H,9H2,1-2H3,(H,18,21)(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9896 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -5.92737	SlogP: 3.00572	Reactive groups: 0

Topological Properties
Globularity: 0.0112767	Sterimol/B1: 2.01264	Sterimol/B2: 2.37355	Sterimol/B3: 3.13466
Sterimol/B4: 8.8504	Sterimol/L: 18.4732

Surface and Volume Properties
Accessible surface: 587.63	Positive charged surface: 392.656	Negative charged surface: 194.974	Volume: 300.75
Hydrophobic surface: 432.994	Hydrophilic surface: 154.636

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.