MMsINC Database Search


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MMsINC code: MMs02779916

Type: Neutral
Formula: C₂₄H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1ccc(Oc2ccccc2)cc1)C

InChI:

InChI=1/C24H24N2O6S/c1-17-9-10-18(24(28)31-2)15-22(17)25-23(27)16-26(33(3,29)30)19-11-13-21(14-12-19)32-20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.153 kcal/mol

Physical Properties
Molecular Weight: 468.53 g/mol	logS: -5.61978	SlogP: 3.97862	Reactive groups: 0

Topological Properties
Globularity: 0.150988	Sterimol/B1: 2.11666	Sterimol/B2: 2.51992	Sterimol/B3: 7.76625
Sterimol/B4: 9.68175	Sterimol/L: 17.8509

Surface and Volume Properties
Accessible surface: 750.936	Positive charged surface: 443.162	Negative charged surface: 307.775	Volume: 424
Hydrophobic surface: 624.847	Hydrophilic surface: 126.089

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.