MMsINC Database Search


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MMsINC code: MMs00539644

Type: Neutral
Formula: C₁₉H₁₇N₅O₂S

SMILES:

S(CC(=O)NCCOc1ccccc1)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C19H17N5O2S/c25-16(20-10-11-26-13-6-2-1-3-7-13)12-27-19-22-18-17(23-24-19)14-8-4-5-9-15(14)21-18/h1-9H,10-12H2,(H,20,25)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2787 kcal/mol

Physical Properties
Molecular Weight: 379.444 g/mol	logS: -6.79087	SlogP: 2.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0174874	Sterimol/B1: 2.48362	Sterimol/B2: 3.23027	Sterimol/B3: 3.58745
Sterimol/B4: 7.63946	Sterimol/L: 21.4365

Surface and Volume Properties
Accessible surface: 668.329	Positive charged surface: 381.802	Negative charged surface: 280.986	Volume: 345.625
Hydrophobic surface: 490.129	Hydrophilic surface: 178.2

Pharmacophoric Properties
Hydrogen bond donors: 3	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.