MMsINC Database Search


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MMsINC code: MMs01302891

Type: Neutral
Formula: C₂₁H₁₆N₆OS

SMILES:

S=C(Nc1ncccn1)NC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N6OS/c28-19(24-21(29)25-20-22-12-7-13-23-20)17-14-27(16-10-5-2-6-11-16)26-18(17)15-8-3-1-4-9-15/h1-14H,(H2,22,23,24,25,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.826 kcal/mol

Physical Properties
Molecular Weight: 400.466 g/mol	logS: -6.87205	SlogP: 3.4561	Reactive groups: 0

Topological Properties
Globularity: 0.00930925	Sterimol/B1: 2.5479	Sterimol/B2: 2.76952	Sterimol/B3: 2.78217
Sterimol/B4: 11.941	Sterimol/L: 18.8972

Surface and Volume Properties
Accessible surface: 663.923	Positive charged surface: 376.144	Negative charged surface: 287.779	Volume: 364.375
Hydrophobic surface: 506.651	Hydrophilic surface: 157.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.