MMsINC Database Search


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MMsINC code: MMs02023758

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)C1=Nn2c(nnc2-c2ccc(cc2)C)C=C1

InChI:

InChI=1/C22H19N5OS/c1-15-6-8-17(9-7-15)22-24-23-19-10-11-20(25-27(19)22)29-14-21(28)26-13-12-16-4-2-3-5-18(16)26/h2-11H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.491 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -7.1572	SlogP: 3.76439	Reactive groups: 0

Topological Properties
Globularity: 0.00700738	Sterimol/B1: 2.39145	Sterimol/B2: 2.72233	Sterimol/B3: 2.81798
Sterimol/B4: 7.54501	Sterimol/L: 20.3569

Surface and Volume Properties
Accessible surface: 665.255	Positive charged surface: 360.265	Negative charged surface: 304.99	Volume: 372.125
Hydrophobic surface: 535.449	Hydrophilic surface: 129.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.