MMsINC Database Search


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MMsINC code: MMs01024743

Type: Neutral
Formula: C₂₄H₂₄N₂O₃S

SMILES:

s1cccc1CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C24H24N2O3S/c1-16-6-3-4-7-17(16)15-26-22-12-18(29-2)9-10-20(22)21(23(26)24(27)28)14-25-13-19-8-5-11-30-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.585 kcal/mol

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -5.29838	SlogP: 5.85532	Reactive groups: 0

Topological Properties
Globularity: 0.208732	Sterimol/B1: 4.50092	Sterimol/B2: 4.93638	Sterimol/B3: 5.27701
Sterimol/B4: 7.81021	Sterimol/L: 15.1946

Surface and Volume Properties
Accessible surface: 686.753	Positive charged surface: 405.605	Negative charged surface: 276.003	Volume: 405.875
Hydrophobic surface: 578.171	Hydrophilic surface: 108.582

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.