MMsINC Database Search


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MMsINC code: MMs01856286

Type: Neutral
Formula: C₂₅H₂₂N₄O₂S

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H22N4O2S/c1-16-12-13-19(14-17(16)2)32(30,31)23-22-25(28-21-11-7-6-10-20(21)27-22)29(24(23)26)15-18-8-4-3-5-9-18/h3-14H,15,26H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.522 kcal/mol

Physical Properties
Molecular Weight: 442.543 g/mol	logS: -7.25884	SlogP: 4.93104	Reactive groups: 0

Topological Properties
Globularity: 0.0762914	Sterimol/B1: 2.57798	Sterimol/B2: 4.05949	Sterimol/B3: 5.93536
Sterimol/B4: 9.24029	Sterimol/L: 17.3938

Surface and Volume Properties
Accessible surface: 702.412	Positive charged surface: 385.172	Negative charged surface: 317.239	Volume: 410.375
Hydrophobic surface: 583.361	Hydrophilic surface: 119.051

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: 0

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Ions/Tautomers related molecules: no related molecules available.