MMsINC Database Search


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MMsINC code: MMs00275848

Type: Neutral
Formula: C₁₉H₁₆N₆OS₂

SMILES:

s1ccnc1NC(=O)CSc1nnc(n1-c1ccccc1C)-c1ccncc1

InChI:

InChI=1/C19H16N6OS2/c1-13-4-2-3-5-15(13)25-17(14-6-8-20-9-7-14)23-24-19(25)28-12-16(26)22-18-21-10-11-27-18/h2-11H,12H2,1H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.547 kcal/mol

Physical Properties
Molecular Weight: 408.51 g/mol	logS: -6.38018	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.0559466	Sterimol/B1: 2.23026	Sterimol/B2: 5.148	Sterimol/B3: 6.12828
Sterimol/B4: 6.15603	Sterimol/L: 19.289

Surface and Volume Properties
Accessible surface: 647.827	Positive charged surface: 390.419	Negative charged surface: 257.408	Volume: 360.75
Hydrophobic surface: 497.387	Hydrophilic surface: 150.44

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.