MMsINC Database Search


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MMsINC code: MMs01866309

Type: Neutral
Formula: C₂₂H₂₁N₅OS

SMILES:

S(CC(=O)Nc1cc(ccc1C)C)c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C22H21N5OS/c1-15-8-9-16(2)19(10-15)26-20(28)13-29-22-18-11-25-27(21(18)23-14-24-22)12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.444 kcal/mol

Physical Properties
Molecular Weight: 403.51 g/mol	logS: -6.96035	SlogP: 4.48864	Reactive groups: 0

Topological Properties
Globularity: 0.036622	Sterimol/B1: 1.99096	Sterimol/B2: 4.05064	Sterimol/B3: 4.0602
Sterimol/B4: 7.61581	Sterimol/L: 20.3894

Surface and Volume Properties
Accessible surface: 698.141	Positive charged surface: 450.929	Negative charged surface: 242.353	Volume: 384
Hydrophobic surface: 564.338	Hydrophilic surface: 133.803

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.