MMsINC Database Search


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MMsINC code: MMs01244204

Type: Neutral
Formula: C₂₄H₁₇N₃OS

SMILES:

s1cc(c2c1ncnc2Nc1ccc(Oc2ccccc2)cc1)-c1ccccc1

InChI:

InChI=1/C24H17N3OS/c1-3-7-17(8-4-1)21-15-29-24-22(21)23(25-16-26-24)27-18-11-13-20(14-12-18)28-19-9-5-2-6-10-19/h1-16H,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.983 kcal/mol

Physical Properties
Molecular Weight: 395.486 g/mol	logS: -8.69334	SlogP: 6.8942	Reactive groups: 0

Topological Properties
Globularity: 0.0688129	Sterimol/B1: 2.55982	Sterimol/B2: 3.65128	Sterimol/B3: 4.16138
Sterimol/B4: 9.38738	Sterimol/L: 17.5795

Surface and Volume Properties
Accessible surface: 642.32	Positive charged surface: 348.41	Negative charged surface: 289.579	Volume: 374.125
Hydrophobic surface: 575.58	Hydrophilic surface: 66.74

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.