MMsINC Database Search


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MMsINC code: MMs01805783

Type: Neutral
Formula: C₁₉H₁₆N₆OS₂

SMILES:

s1cc(nc1NC(=O)CSc1nnc(n1-c1ccccc1)-c1cccnc1)C

InChI:

InChI=1/C19H16N6OS2/c1-13-11-27-18(21-13)22-16(26)12-28-19-24-23-17(14-6-5-9-20-10-14)25(19)15-7-3-2-4-8-15/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)=114.356 kcal/mol

Physical Properties
Molecular Weight: 408.51 g/mol	logS: -6.5331	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.0192933	Sterimol/B1: 3.40034	Sterimol/B2: 3.51411	Sterimol/B3: 4.41998
Sterimol/B4: 6.90047	Sterimol/L: 21.0418

Surface and Volume Properties
Accessible surface: 663.288	Positive charged surface: 379.328	Negative charged surface: 283.961	Volume: 362.25
Hydrophobic surface: 507.104	Hydrophilic surface: 156.184

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.