MMsINC Database Search


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MMsINC code: MMs00206399

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)c1ccccc1C

InChI:

InChI=1/C22H18N4O2S/c1-13-7-3-4-8-15(13)20(27)26-22(29)24-17-10-5-9-16(14(17)2)21-25-19-18(28-21)11-6-12-23-19/h3-12H,1-2H3,(H2,24,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.928 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -9.2199	SlogP: 4.63344	Reactive groups: 0

Topological Properties
Globularity: 0.0344056	Sterimol/B1: 2.50579	Sterimol/B2: 4.3189	Sterimol/B3: 4.58026
Sterimol/B4: 6.29719	Sterimol/L: 20.4471

Surface and Volume Properties
Accessible surface: 662.74	Positive charged surface: 382.163	Negative charged surface: 280.578	Volume: 369.375
Hydrophobic surface: 522.84	Hydrophilic surface: 139.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.