MMsINC Database Search


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MMsINC code: MMs01348506

Type: Neutral
Formula: C₂₄H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2-c2ccccc2)c(cc1)C

InChI:

InChI=1/C24H24N2O4S/c1-18-11-12-20(31(28,29)26-13-15-30-16-14-26)17-22(18)24(27)25-23-10-6-5-9-21(23)19-7-3-2-4-8-19/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)=126.743 kcal/mol

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

Topological Properties
Globularity: 0.118179	Sterimol/B1: 2.36478	Sterimol/B2: 4.13342	Sterimol/B3: 4.27796
Sterimol/B4: 11.2046	Sterimol/L: 16.9755

Surface and Volume Properties
Accessible surface: 665.725	Positive charged surface: 419.057	Negative charged surface: 243.08	Volume: 404
Hydrophobic surface: 591.706	Hydrophilic surface: 74.019

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.