MMsINC Database Search


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MMsINC code: MMs01997895

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(=O)(=O)(\N=C(\n1nnc2c1cccc2)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H16N4O2S/c1-15-11-13-17(14-12-15)27(25,26)22-20(16-7-3-2-4-8-16)24-19-10-6-5-9-18(19)21-23-24/h2-14H,1H3/b22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1175 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -5.82152	SlogP: 3.42352	Reactive groups: 0

Topological Properties
Globularity: 0.105257	Sterimol/B1: 3.668	Sterimol/B2: 3.68191	Sterimol/B3: 6.12633
Sterimol/B4: 7.76068	Sterimol/L: 14.2992

Surface and Volume Properties
Accessible surface: 615.728	Positive charged surface: 309.047	Negative charged surface: 306.682	Volume: 342.375
Hydrophobic surface: 523.187	Hydrophilic surface: 92.541

Pharmacophoric Properties
Hydrogen bond donors: 0	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.