MMsINC Database Search


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MMsINC code: MMs01287361

Type: Neutral
Formula: C₂₆H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H24N2O4S/c29-26(19-32-24-11-9-20-5-1-3-7-22(20)17-24)27-13-15-28(16-14-27)33(30,31)25-12-10-21-6-2-4-8-23(21)18-25/h1-12,17-18H,13-16,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.117 kcal/mol

Physical Properties
Molecular Weight: 460.554 g/mol	logS: -7.11434	SlogP: 3.9049	Reactive groups: 0

Topological Properties
Globularity: 0.0621175	Sterimol/B1: 3.29303	Sterimol/B2: 4.3173	Sterimol/B3: 4.87322
Sterimol/B4: 7.17365	Sterimol/L: 21.8465

Surface and Volume Properties
Accessible surface: 744.558	Positive charged surface: 408.684	Negative charged surface: 313.989	Volume: 425.125
Hydrophobic surface: 648.579	Hydrophilic surface: 95.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.