MMsINC Database Search


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MMsINC code: MMs03010511

Type: Neutral
Formula: C₂₅H₁₉N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(Oc2ccccc2)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H19N3OS/c1-17-7-9-18(10-8-17)22-15-30-25-23(22)24(26-16-27-25)28-19-11-13-21(14-12-19)29-20-5-3-2-4-6-20/h2-16H,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.478 kcal/mol

Physical Properties
Molecular Weight: 409.513 g/mol	logS: -9.16726	SlogP: 7.20262	Reactive groups: 0

Topological Properties
Globularity: 0.0676029	Sterimol/B1: 1.969	Sterimol/B2: 3.78938	Sterimol/B3: 4.0632
Sterimol/B4: 10.6408	Sterimol/L: 17.3464

Surface and Volume Properties
Accessible surface: 671.084	Positive charged surface: 369.051	Negative charged surface: 298.399	Volume: 390.5
Hydrophobic surface: 607.826	Hydrophilic surface: 63.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.