MMsINC Database Search


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MMsINC code: MMs00587140

Type: Neutral
Formula: C₁₆H₁₄N₄OS

SMILES:

s1cc(nc1Nc1ccc(NC(=O)C)cc1)-c1ccncc1

InChI:

InChI=1/C16H14N4OS/c1-11(21)18-13-2-4-14(5-3-13)19-16-20-15(10-22-16)12-6-8-17-9-7-12/h2-10H,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8257 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -3.82306	SlogP: 3.9071	Reactive groups: 0

Topological Properties
Globularity: 0.0183197	Sterimol/B1: 2.72982	Sterimol/B2: 2.742	Sterimol/B3: 3.33561
Sterimol/B4: 5.53888	Sterimol/L: 18.5803

Surface and Volume Properties
Accessible surface: 556.512	Positive charged surface: 345.978	Negative charged surface: 210.534	Volume: 285.875
Hydrophobic surface: 446.595	Hydrophilic surface: 109.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.