MMsINC Database Search


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MMsINC code: MMs03310295

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

S(=O)(=O)(\N=C(/C(C#N)c1nc2c(n1C)cccc2)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H18N4O2S/c1-27-21-15-9-8-14-20(21)25-23(27)19(16-24)22(17-10-4-2-5-11-17)26-30(28,29)18-12-6-3-7-13-18/h2-15,19H,1H3/b26-22+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6255 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -6.05834	SlogP: 4.41788	Reactive groups: 0

Topological Properties
Globularity: 0.158656	Sterimol/B1: 3.10067	Sterimol/B2: 5.47785	Sterimol/B3: 6.07455
Sterimol/B4: 6.81619	Sterimol/L: 17.1869

Surface and Volume Properties
Accessible surface: 665.826	Positive charged surface: 359.728	Negative charged surface: 306.097	Volume: 382.75
Hydrophobic surface: 548.326	Hydrophilic surface: 117.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.