MMsINC Database Search


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MMsINC code: MMs02480653

Type: Neutral
Formula: C₂₅H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=C2c3c(N(c4c2cccc4)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C25H19N3O2S/c26-31(29,30)20-16-14-18(15-17-20)27-25-21-10-4-6-12-23(21)28(19-8-2-1-3-9-19)24-13-7-5-11-22(24)25/h1-17H,(H2,26,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.854 kcal/mol

Physical Properties
Molecular Weight: 425.512 g/mol	logS: -7.53256	SlogP: 5.2863	Reactive groups: 0

Topological Properties
Globularity: 0.0848805	Sterimol/B1: 3.00982	Sterimol/B2: 3.44927	Sterimol/B3: 4.56486
Sterimol/B4: 8.90063	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 658.516	Positive charged surface: 359.289	Negative charged surface: 299.227	Volume: 387.625
Hydrophobic surface: 517.269	Hydrophilic surface: 141.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02480654
NCID-ZINC05615759