MMsINC Database Search


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MMsINC code: MMs02954396

Type: Neutral
Formula: C₂₆H₂₆N₂O₄S₂

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1c2c(ccc1)c(S(=O)(=O)N(CC)c1ccccc1)
ccc2

InChI:

InChI=1/C26H26N2O4S2/c1-3-27(21-13-7-5-8-14-21)33(29,30)25-19-11-18-24-23(25)17-12-20-26(24)34(31,32)28(4-2)22-15-9-6-10-16-22/h5-20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.687 kcal/mol

Physical Properties
Molecular Weight: 494.636 g/mol	logS: -7.39202	SlogP: 5.2702	Reactive groups: 0

Topological Properties
Globularity: 0.147051	Sterimol/B1: 2.76394	Sterimol/B2: 5.88619	Sterimol/B3: 6.76926
Sterimol/B4: 6.8365	Sterimol/L: 16.6812

Surface and Volume Properties
Accessible surface: 705.787	Positive charged surface: 376.459	Negative charged surface: 321.3	Volume: 445.625
Hydrophobic surface: 578.082	Hydrophilic surface: 127.705

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.