MMsINC Database Search


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MMsINC code: MMs02722416

Type: Neutral
Formula: C₂₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc2c(cc1)cccc2)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C26H24N2O3S/c1-19-9-8-14-25(20(19)2)28(32(30,31)24-12-4-3-5-13-24)18-26(29)27-23-16-15-21-10-6-7-11-22(21)17-23/h3-17H,18H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.636 kcal/mol

Physical Properties
Molecular Weight: 444.555 g/mol	logS: -7.631	SlogP: 5.29064	Reactive groups: 0

Topological Properties
Globularity: 0.0643771	Sterimol/B1: 2.54666	Sterimol/B2: 3.06336	Sterimol/B3: 5.78965
Sterimol/B4: 9.00532	Sterimol/L: 18.7534

Surface and Volume Properties
Accessible surface: 695.287	Positive charged surface: 374.419	Negative charged surface: 310.62	Volume: 419.25
Hydrophobic surface: 611.394	Hydrophilic surface: 83.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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.