MMsINC Database Search


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MMsINC code: MMs01506452

Type: Neutral
Formula: C₂₄H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

InChI=1/C24H24N2O5S/c1-4-26(20-8-6-5-7-9-20)32(29,30)21-14-12-18(13-15-21)23(27)25-22-16-19(24(28)31-3)11-10-17(22)2/h5-16H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.791 kcal/mol

Physical Properties
Molecular Weight: 452.531 g/mol	logS: -5.9617	SlogP: 4.24912	Reactive groups: 0

Topological Properties
Globularity: 0.053137	Sterimol/B1: 2.29091	Sterimol/B2: 4.05286	Sterimol/B3: 6.2863
Sterimol/B4: 7.30967	Sterimol/L: 19.5318

Surface and Volume Properties
Accessible surface: 710.863	Positive charged surface: 412.803	Negative charged surface: 298.06	Volume: 416.375
Hydrophobic surface: 567.376	Hydrophilic surface: 143.487

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.