MMsINC Database Search


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MMsINC code: MMs02031278

Type: Neutral
Formula: C₁₉H₁₆N₆OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nnc(cc1)-c1ccc(-n2ccnc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.914 kcal/mol

Physical Properties
Molecular Weight: 408.51 g/mol	logS: -5.95068	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.00172535	Sterimol/B1: 2.37714	Sterimol/B2: 2.51227	Sterimol/B3: 2.81249
Sterimol/B4: 6.93574	Sterimol/L: 24.5173

Surface and Volume Properties
Accessible surface: 677.946	Positive charged surface: 363.637	Negative charged surface: 308.999	Volume: 363.75
Hydrophobic surface: 490.913	Hydrophilic surface: 187.033

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.