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MMsINC code: MMs01518459

Type: Neutral
Formula: C₂₄H₂₄N₂O₂S

SMILES:

s1c2c(nc1C1CCN(CC1)CC1=CC(Oc3c1ccc(C)c3C)=O)cccc2

InChI:

InChI=1/C24H24N2O2S/c1-15-7-8-19-18(13-22(27)28-23(19)16(15)2)14-26-11-9-17(10-12-26)24-25-20-5-3-4-6-21(20)29-24/h3-8,13,17H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.105 kcal/mol

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -6.08611	SlogP: 5.09514	Reactive groups: 0

Topological Properties
Globularity: 0.0946546	Sterimol/B1: 2.25942	Sterimol/B2: 2.97725	Sterimol/B3: 5.54881
Sterimol/B4: 8.35126	Sterimol/L: 18.2238

Surface and Volume Properties
Accessible surface: 668.867	Positive charged surface: 409.293	Negative charged surface: 259.574	Volume: 387
Hydrophobic surface: 581.89	Hydrophilic surface: 86.977

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: 0

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Ions/Tautomers related molecules

MMs01518460
ENAMINE-ZINC03588442