MMsINC Database Search


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MMsINC code: MMs01206259

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

s1cccc1C(=O)NC(Cc1ccccc1)c1onc(n1)-c1cccnc1

InChI:

InChI=1/C20H16N4O2S/c25-19(17-9-5-11-27-17)22-16(12-14-6-2-1-3-7-14)20-23-18(24-26-20)15-8-4-10-21-13-15/h1-11,13,16H,12H2,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9791 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.47566	SlogP: 4.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0487768	Sterimol/B1: 3.21788	Sterimol/B2: 3.26452	Sterimol/B3: 3.86649
Sterimol/B4: 10.0842	Sterimol/L: 16.9097

Surface and Volume Properties
Accessible surface: 625.766	Positive charged surface: 343.716	Negative charged surface: 282.049	Volume: 342.875
Hydrophobic surface: 535.065	Hydrophilic surface: 90.701

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.