MMsINC Database Search


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MMsINC code: MMs00287290

Type: Neutral
Formula: C₂₆H₂₈N₂S

SMILES:

S(CC)c1nc(nc-2c1C1(CCCCC1)Cc1c-2cccc1)Cc1ccccc1

InChI:

InChI=1/C26H28N2S/c1-2-29-25-23-24(27-22(28-25)17-19-11-5-3-6-12-19)21-14-8-7-13-20(21)18-26(23)15-9-4-10-16-26/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.446 kcal/mol

Physical Properties
Molecular Weight: 400.59 g/mol	logS: -8.98395	SlogP: 6.60434	Reactive groups: 0

Topological Properties
Globularity: 0.114854	Sterimol/B1: 2.05454	Sterimol/B2: 3.50806	Sterimol/B3: 4.25954
Sterimol/B4: 12.3961	Sterimol/L: 15.1672

Surface and Volume Properties
Accessible surface: 668.535	Positive charged surface: 446.708	Negative charged surface: 219.052	Volume: 403.125
Hydrophobic surface: 615.791	Hydrophilic surface: 52.744

Pharmacophoric Properties
Hydrogen bond donors: 0	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.