MMsINC Database Search


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MMsINC code: MMs00164615

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C20H17N5O2S/c1-27-16-9-5-6-14(10-16)24-18(26)12-28-20-17-11-23-25(19(17)21-13-22-20)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.242 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -6.4323	SlogP: 3.5549	Reactive groups: 0

Topological Properties
Globularity: 0.00809461	Sterimol/B1: 2.2646	Sterimol/B2: 3.3465	Sterimol/B3: 3.79822
Sterimol/B4: 4.84357	Sterimol/L: 23.3922

Surface and Volume Properties
Accessible surface: 665.319	Positive charged surface: 432.474	Negative charged surface: 227.7	Volume: 357.875
Hydrophobic surface: 520.939	Hydrophilic surface: 144.38

Pharmacophoric Properties
Hydrogen bond donors: 1	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.