MMsINC Database Search


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MMsINC code: MMs00915577

Type: Neutral
Formula: C₂₅H₂₇N₃OS

SMILES:

S(CCCCC)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H27N3OS/c1-3-5-9-16-30-25-23-22(19-10-7-6-8-11-19)17-28(24(23)26-18-27-25)20-12-14-21(15-13-20)29-4-2/h6-8,10-15,17-18H,3-5,9,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.017 kcal/mol

Physical Properties
Molecular Weight: 417.577 g/mol	logS: -9.22862	SlogP: 6.7685	Reactive groups: 0

Topological Properties
Globularity: 0.0243392	Sterimol/B1: 2.31793	Sterimol/B2: 3.27017	Sterimol/B3: 3.53095
Sterimol/B4: 9.88441	Sterimol/L: 22.7584

Surface and Volume Properties
Accessible surface: 752.361	Positive charged surface: 514.793	Negative charged surface: 232.953	Volume: 419.875
Hydrophobic surface: 628.999	Hydrophilic surface: 123.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.