MMsINC Database Search


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MMsINC code: MMs02031235

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nn2cc(nc2C=C1)-c1ccccc1

InChI:

InChI=1/C22H18N4O2S/c1-15(27)16-7-9-18(10-8-16)23-21(28)14-29-22-12-11-20-24-19(13-26(20)25-22)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0848 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -6.63291	SlogP: 4.313	Reactive groups: 0

Topological Properties
Globularity: 0.00697953	Sterimol/B1: 2.55898	Sterimol/B2: 3.1884	Sterimol/B3: 4.02526
Sterimol/B4: 7.28828	Sterimol/L: 23.5516

Surface and Volume Properties
Accessible surface: 705.027	Positive charged surface: 380.963	Negative charged surface: 324.064	Volume: 375.25
Hydrophobic surface: 535.243	Hydrophilic surface: 169.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.