MMsINC Database Search


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MMsINC code: MMs00514548

Type: Neutral
Formula: C₁₉H₁₆N₆OS

SMILES:

S(CC(=O)Nc1c2c(ncc1)cccc2)c1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C19H16N6OS/c1-25-18(13-6-9-20-10-7-13)23-24-19(25)27-12-17(26)22-16-8-11-21-15-5-3-2-4-14(15)16/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)=99.5838 kcal/mol

Physical Properties
Molecular Weight: 376.444 g/mol	logS: -5.51302	SlogP: 3.5153	Reactive groups: 0

Topological Properties
Globularity: 0.0143765	Sterimol/B1: 2.56644	Sterimol/B2: 3.02029	Sterimol/B3: 3.31581
Sterimol/B4: 6.81743	Sterimol/L: 20.5021

Surface and Volume Properties
Accessible surface: 626.976	Positive charged surface: 404.771	Negative charged surface: 216.915	Volume: 343.5
Hydrophobic surface: 480.902	Hydrophilic surface: 146.074

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.