MMsINC Database Search


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MMsINC code: MMs01508230

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(cc2)-c2ccccc2)c(cc1)C

InChI:

InChI=1/C24H24N2O4S/c1-18-7-12-22(31(28,29)26-13-15-30-16-14-26)17-23(18)24(27)25-21-10-8-20(9-11-21)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.304 kcal/mol

Physical Properties
Molecular Weight: 436.532 g/mol	logS: -6.46021	SlogP: 3.93522	Reactive groups: 0

Topological Properties
Globularity: 0.0349733	Sterimol/B1: 2.2605	Sterimol/B2: 3.13062	Sterimol/B3: 4.10293
Sterimol/B4: 9.75328	Sterimol/L: 21.0614

Surface and Volume Properties
Accessible surface: 704.257	Positive charged surface: 412.586	Negative charged surface: 281.792	Volume: 406.125
Hydrophobic surface: 610.55	Hydrophilic surface: 93.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.