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MMsINC code: MMs00236651

Type: Neutral
Formula: C₁₇H₁₄N₆OS₂

SMILES:

s1c(nnc1NC(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C17H14N6OS2/c1-10-22-23-17(26-10)21-14(24)9-25-16-11(5-4-8-18-16)15-19-12-6-2-3-7-13(12)20-15/h2-8H,9H2,1H3,(H,19,20)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.84 kcal/mol

Physical Properties
Molecular Weight: 382.472 g/mol	logS: -6.49169	SlogP: 3.51562	Reactive groups: 0

Topological Properties
Globularity: 0.00365261	Sterimol/B1: 2.37502	Sterimol/B2: 2.51212	Sterimol/B3: 5.00338
Sterimol/B4: 8.41327	Sterimol/L: 18.6142

Surface and Volume Properties
Accessible surface: 630.875	Positive charged surface: 364.6	Negative charged surface: 266.275	Volume: 331.375
Hydrophobic surface: 475.948	Hydrophilic surface: 154.927

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.